4-(tert-Butyl)benzoic acid 对叔丁基苯甲酸

CAS 98-73-7 MFCD00002563

化学结构图

98-73-7
SMILES: CC(C)(C)c1ccc(C(=O)O)cc1

化学属性

Mol. FormulaC11H14O2
Mol. Weight178.23
Melting Point162-165°C
Flash Point158°C
TSCAYes
Boiling Point280 °C at 760 mmHg
Solubility0.07 G/L (20 ºC)
Density0.6
Stability对湿度敏感
Appearance 无色针状结晶或结晶性粉末。熔点164-165℃,相对密度1.142(20/4℃)。能溶于醇和苯,不溶于水。本品具有中等毒性。

别名和识别编码

Chemical Name4-(tert-Butyl)benzoic acid
CAS Number98-73-7
Alfabeta NameBUTYLBENZOICACID TERT4--
MDL NumberMFCD00002563
PubChem Substance ID7403
EC Number202-696-3
Beilstein Registry Number607545
Reaxys-RN607545
Synonym 4-(tert-Butyl)benzoic acid {LY} 4-(tert-Butyl)benzoic acid {} {LY} 4-(tert-Butyl)benzoic acid {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} { {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(tert-Butyl)benzoic acid
Chemical Name Translation对叔丁基苯甲酸
Wiswesser Line NotationQVR XX1&1&1
LabNetwork Molecule IDLN00173127
InChIInChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
Canonical SMILESC1=CC(=CC=C1C(C)(C)C)C(O)=O
信息真实价格透明    资金保障    专业采购外包团队在线服务   
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分类

  • {SA} Building Blocks, C11 to C12, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • Building Blocks, C11 to C12, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment
  • {SNA} Building Blocks, C11 to C12, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

产品应用

  • 4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor

相关文献及参考

  • Short: LC
  • Short: VIII/5A
  • Short: IV/20B
  • Beilstein:9,560
  • Short: IV/8A

安全信息

Warnings IRRITANT
GHS Symbol
WGK Germany3
Hazard statements
  • H302+H332
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H302+H312
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes 6.1 Xn Xn,N,T
RTECSDG4708000
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前,切勿操作。
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西,喝水或吸烟。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P312+P330
  • P302+P350
  • P305+P351+P338+P337+P313
  • P308+P311
  • P308+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适,呼叫解毒中心或医生/医师。
  • P337+P313
  • P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘;
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
  • S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后,立即用大量…(由生产厂家指定)冲洗;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时,立即求医(可能时出示标签);
  • S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中,参考特别指示/安全收据说明书;
UN Number 2811 3077 UN 2811 6.1/PG 3
Risk Statements
  • R20/22 Harmful by inhalation and if swallowed 吸入和不慎吞咽有害
  • R22 Harmful if swallowed 吞咽有害
  • R24 Toxic in contact with skin 与皮肤接触有毒
  • R48/20/21/22
  • R48/23/24/25
  • R51/53
  • R60 May impair fertility 可能降低生殖能力
  • R62 Possible risk of impaired fertility 有削弱生殖能力的危险
Packing GroupIII
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
Hazard Class9
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 700 mg/kg
TOXIC EFFECTS :
   Behavioral - changes in motor activity (specific assay)
   Lungs, Thorax, or Respiration - respiratory depression
   Skin and Appendages - hair
REFERENCE :
   TSCAT* Office of Toxic Substances Report.  (U.S. Environmental Protection
   Agency, Office of Toxic Substances, 401 M St., SW, Washington, DC 20460)
   Volume(issue)/page/year: OTS0510267

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >1900 mg/m3/4H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   EPASR* United States Environmental Protection Agency, Office of Pesticides
   and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW,
   Washington, DC 20460)  History unknown.  Volume(issue)/page/year:
   8EHQ-0382-0440S

TYPE OF TEST            : TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 106 mg/m3/6H
SEX/DURATION            : male 7 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
   JACTDZ Journal of the American College of Toxicology.  (Mary Ann Liebert,
   Inc., 1651 Third Ave., New York, NY 10128)  V.1-12, 1982-1993. Discontinued.
    Volume(issue)/page/year: 6(2),233,1987

TYPE OF TEST            : TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 12500 ug/m3/6H
SEX/DURATION            : male 7 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
   sperm morphology, motility, and count)
REFERENCE :
   JACTDZ Journal of the American College of Toxicology.  (Mary Ann Liebert,
   Inc., 1651 Third Ave., New York, NY 10128)  V.1-12, 1982-1993. Discontinued.
    Volume(issue)/page/year: 6(2),233,1987

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 4550 mg/kg
SEX/DURATION            : male 65 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
   sperm morphology, motility, and count)
   Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
   TOXID9 Toxicologist.  (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway,
   Akron, OH 44311) V.1-    1981-  Volume(issue)/page/year: 4,146,1984

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 2450

其他信息

  • 图谱信息:对叔丁基苯甲酸(98-73-7)红外图谱(IR2) 对叔丁基苯甲酸(98-73-7)红外图谱(IR3) 对叔丁基苯甲酸(98-73-7)核磁图( 1 HNMR) 对叔丁基苯甲酸(98-73-7)红外图谱(IR1) 对叔丁基苯甲酸(98-73-7)质谱(MS) 对叔丁基苯甲酸(98-73-7)核磁图( 13 CNMR)
  • 毒性分级:中毒
  • 用途二:有机合成中间体。用于生产醇酸树脂改性剂,切削油、润滑油添加剂,聚丙烯成核剂,稳定剂。用该品对醇酸树脂改性能改善初期光泽,提高色调、光泽的持久性,加快干燥时间,具有优良的耐化学品和耐肥皂水性能,采用该品胺盐作油添加剂,可起到改善工作性能和防锈的作用,作稳定剂应用时,是用其钡盐、钠盐、锌盐等。
  • 灭火剂:干粉,二氧化碳、泡沫
  • 储运特性:库房通风低温干燥; 与氧化剂类分开存放
  • Sigma Aldrich:98-73-7(sigmaaldrich)
  • Alfa Aesar:4-叔丁基苯甲酸,99+% 4-tert-Butylbenzoic acid, 99+%(98-73-7)
  • 溶于乙醇和苯,不溶于水。有刺激性。水中溶解度:0.07g/L (20°C),其它溶剂溶解度:21.4% 丙酮(20°C)、9% 甲苯(20°C)、2% 石油醚(20°C)
  • 海关编码:29163900
  • 类别:易燃固体
  • 可燃性危险特性:遇热, 明火易燃; 热分解排出有毒辛辣刺激烟雾
  • Acros Organics:4-叔丁基苯甲酸 4-tert-Butylbenzoic acid, 99+%(98-73-7)
  • 用途三:有机合成。有机合成中间体。
  • 急性毒性:口服-大鼠 LD50: 568 毫克/公斤
  • MSDS 信息:4-tert-Butylbenzoic acid(98-73-7).msds
  • 用途一:用于有机合成
  • 上游原料:甲苯 --> 4-叔丁基甲苯
  • MOL 文件:98-73-7.mol
  • TCI Shanghai:4-叔丁基苯甲酸 4-tert-Butylbenzoic Acid,>;99.0%(T)(98-73-7)
  • 方法一:由甲苯烷基化得对叔丁基甲苯,再经氧化而得。原料消耗定额:甲苯610kg/t,异丁烯370kg/t。
  • 对叔丁基苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 B0717 4-叔丁基苯甲酸 4-tert-Butylbenzoic Acid 500G 303元 2014/06/02 B0717 4-叔丁基苯甲酸 4-tert-Butylbenzoic Acid 25G 130元 2010/06/21 165632500 对叔丁基苯甲酸 4-tert-Butylbenzoic acid 99% 250 GR 298元
  • 下游产品:2-(4'-叔丁苯基)-5-(4'-联苯基)-1,3,4-恶二唑 --> 对叔丁基苯甲酰肼 --> 对叔丁基苯甲酰氯 --> 间叔丁基苄基醇
  • 刺激数据:眼睛-兔 100 毫克 轻度

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