Phenylacetic acid 苯乙酸(易制毒,不能销售)

CAS 103-82-2 MFCD00004313

化学结构图

103-82-2
SMILES: O=C(O)Cc1ccccc1

化学属性

Mol. FormulaC6H5CH2CO2H
Mol. Weight136.15
Boiling Point265 °C(lit.)
Density1.081 g/mL at 25 °C(lit.)
Melting Point76-78 °C(lit.)
Flash Point132°(270°F)
TSCAYes
Vapor Density~4 (vs air)
Vapor Pressure1 mmHg ( 97 °C)
Solubility15 G/L (20 ºC)

别名和识别编码

Chemical NamePhenylacetic acid
Synonym 2-Phenylacetic acid; alpha-Toluic acid; Benzeneacetic acid a-Toluic acid α-Toluic acid α-甲苯甲酸 PAA 苯醋酸 Benzylcarboxylic acid ethanoic acid, phenyl- Α-【草(之上)+叨】甲酸 BENZENEACETIC ACID 2-phenylacetic acid 2-Phenylacetic acid a-Tolylic acid phenylethanoic acid ?-Phenylacetic acid phenylacetic acid ALPHA-TOLYLIC ACID α-Toluylsäure PHENYLACETIC ACID Phenylacetate α-Tolylic acid a-Tolysäure 苯基丙氨酸 天然苯乙酸 RARECHEM AL BO 0108 苯基乙酸 NSC 125718 kyselinafenyloctova PAA benzenaceticacid Α-甲苯甲酸 phenyl-acetic acid Phenylessigsäure acidephenylacetique α-Toluic acid FEMA 2878 alpha-Toluic acid acetic acid, phenyl- 苯基乙酸(0404限出口,需提供最终用户说明以申请出口许可证) 苯乙酸 alpha-Tolylic acid ω-Phenylacetic acid aceticacid,phenyl- Benzolessigsäure Phenylacetic acid A-TOLUIC ACID omega-Phenylacetic acid Benzeneacetic acid Acetic acid, phenyl- 苯醋酸 Kyselina fenyloctova benzeneethanoic acid BENZYLFORMIC ACID benzeneethanoicacid α-Tolysäure A-Tolylsäure Benzenacetic acid ethanoicacid,phenyl-
CAS Number103-82-2
PubChem Substance ID999
EC Number203-148-6
Beilstein Registry Number1099647
MDL NumberMFCD00004313
Merck Number14,7268
Chemical Name Translation苯乙酸(易制毒,不能销售)
Wiswesser Line NotationQV1R
InChIInChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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分类

  • {SNA} Auxins, Citrus aurantium (Seville orange), Phytochemicals by Plant (Food/Spice/Herb), 分子生物学, 植物生物技术, 植物生长调节剂, 植物组织培养, 细胞生物学, 营养研究
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, Kosher Certified Products, N-P, O - Z, O-P, O-Z
  • {SNA} Alphabetical Listings,
  • {SA} Building Blocks, C8, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Citrus aurantium (Seville orange), Nutrition Research, Organic Building Blocks,

相关文献及参考

  • Merck 14 ,7268
  • Beil. 9 ,IV,1614
  • Aldrich MSDS 1 , 1454:A / Arctander , 2492 / Corp MSDS 1 (2), 2754:A / FT-IR 1 (2), 137:A / FT-IR 2 (2), 2574:A / FT-NMR 1 (2), 981:A / Fenaroli , 659 / IR-Spectra (2), 814:A / IR-Spectra (3), 930:A / NMR-Reference 2 (2), 135:A / RegBook 92 (2), 1741:A / RegBook 1 (2), 1741:A / Sigma FT-IR 1 (2), 827:C / Structure Index 1 , 278:A:1 / Vapor Phase 3 , 1315:A
  • Short: II/27B Title: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Author: Kumar, M.; Gupta, R. Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27B Year: 2008 Keyword: diamagnetic susceptibility; organic compounds ISBN: 978-3-540-44359-9 (print) ISBN: 978-3-540-45860-9 (online) Internet Resource: doi:10.1007/978-3-540-45860-9 RefComment: VIII, 503 p. With CD-ROM., Hardcover RefComment: Written for: Scientists and researchers in the fields of physics, chemistry, materials science RefComment: Supplement and Revised Editon to II/16 Abstract: The volume II/27 has been divided into three subvolumes according to the classes of compounds: Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of organic compounds, oils, paraffins and polyethylenes; Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of organic compounds. The data presented in this volume are based on the literature survey of the chemical abstracts up to 2005. The calculated values of diamagnetic susceptibility of organic compounds in the present subvolume II/27B are presented along with their experimental values. They have been calculated with the use of structural parameters in structural formula by using different theoretical methods available in the literature.
  • Short: III/31a Title: Nuclear Quadrupole Resonance Spectroscopy

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
RTECSAJ2430000
Precautionary statements
  • P305+P351+P338
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
Signal word Warning
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
  • S37 Wear suitable gloves 戴适当手套;
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护;
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Storage condition Store at RT.
Restrict 易制毒 {} 易制毒化学品
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2270 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia,
   Italy)  V.8-43 1953-88 For publisher information, see FRMCE8
   Volume(issue)/page/year: 13,286,1958

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
   Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium)  V.4-   
   1898-  Volume(issue)/page/year: 116,154,1958

TYPE OF TEST            : LD50 - Lethal dose, 50 perce

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 13,901,1975

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1600 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   BCFAAI Bollettino Chimico Farmaceutico.  (Societa Editoriale Farmaceutica,
   Via Ausonio 12, 20123 Milan, Italy)  V.33-    1894- Volume(issue)/page/year:
   112,53,1973

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 450 mg/kg
SEX/DURATION            : female 4 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   VPITAR Voprosy Pitaniya.  Problems of Nutrition.  (V/O Mezhdunarodnaya
   Kniga, 113095 Moscow, USSR) V.1-10, 1932-41; V.11-    1952-
   Volume(issue)/page/year: 32,50,1973

其他信息

  • 上游原料:氢氧化钠 --> 盐酸 --> 硫酸 --> 氰化钠 --> 苄基氯 --> 二甲胺 --> 氰化苄 --> 硫酸氢铵 --> 氢胺
  • 用途二:用于香料、制药工业,也用作植物生长激素
  • 用途三:GB 2760--1996规定为允许使用的食用香料。主要用以配制奶油、巧克力、桃、草莓、香荚兰豆、蜂蜜和啤酒等型香精,亦为烟用(尤其是哈瓦那雪茄烟)香精。
  • 方法一:由氰化苄与稀硫酸作用下水解而得。
  • 方法二:其制备方法是将苯乙腈进行酸式水解,即将70%硫酸投入反应釜中,在搅拌下滴加苯乙腈,在130℃反应2h,并加水稀释,分层,分出硫酸氢铵溶液,在120~130℃脱水即得产品。 苯乙酸也可用苯乙腈进行碱式水解,即用苛性钠溶液在115℃时加入苯乙腈,在125~133℃反应3h,再在120~124℃回流3h,然后冷却,加水稀释,用盐酸中和至pH=6.5~7,有絮状物析出,加活性炭脱色,滤液再调pH=2~3,冷至5℃,有结晶析出,过滤干燥得产品。
  • 苯乙酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30142816 苯乙酸(易制毒-2) 100g 40.6元 2011/08/23 30142826 苯乙酸(易制毒-2) 100g 33.9元 2010/06/21 130285000 苯乙酸 Phenylacetic acid 98.5% 500 GR 542元
  • 方法三:由苯乙腈水解而得。将52.6kg70%的硫酸加入反应锅,搅拌加热至100℃左右,缓缓滴加苯乙腈,在1h内滴完40kg后升温至130℃,继续保温反应2h。然后加入8kg水,稀释反应生成的硫酸氢胺,静置分层,分去硫酸氢铵母液,在120-130℃减压脱水1h,得纯度96-97%的苯乙酸,收率95-97%。苯乙腈的水解反应也可以在氢氧化钠溶液中进行,在100-104℃回流6h,至油状液体减少为止,冷至5℃,加盐酸调节pH至1-2,甩滤,滤饼用水洗涤,在40℃干燥,得苯乙酸。国内90%以上厂家采用苯乙腈水解法生产苯乙酸。武汉大学化工厂采用羰基合成工艺,用氯苄羰化法制苯乙酸,基本无污染,成本低,节约能源。原料消耗定额:甲苯2200kg/t、液氯(99%)1500kg/t、氰化钠800kg/t、硫酸(98%)1500kg/t、液碱(30%)2500kg/t。
  • 灭火剂:干粉, 二氧化碳, 砂土, 抗溶性泡沫
  • 含量分析:将试样在硫酸
  • FEMA:2878
  • 所属类别二:农药中间体: 杀菌剂中间体: 酰胺类
  • Sigma Aldrich:103-82-2(sigmaaldrich)
  • 下游产品:苯丙酮 --> 4-氨基水杨酸 --> 苯乙酸乙酯 --> 苯乙醛 --> 稻丰散 --> 苯乙酸甲酯 --> 苯基丙酮 --> 头孢克洛(一水物) --> 青霉素钾 --> 青霉素钠 --> 苯乙酰氯 --> 2-苯乙酰胺 --> 7-羟基异黄酮 --> 敌鼠 --> 7-异丙氧基异黄酮 --> 盐酸阿米替林 --> 2-苯乙基苯甲酸 --> α-氯代苯乙酸乙酯 --> 苯乙酸对甲酚酯 --> 枸橼酸他莫昔芬 --> 苯乙酸异戊酯 --> 罗非昔布 --> 苯乙酸-2-丙烯酯 --> 苯乙酸-2-甲基丙酯 --> 2-苯基丙酸 --> 亚苄基酞 --> 苯乙酸苯乙酯 --> 苯乙酸丁酯 --> 盐酸赛庚啶
  • 使用限量:FEMA(mg/kg):软饮料1.8;冷饮5.3;糖果5.9;焙烤食品12;布丁类27;胶姆糖5.4~11;酒类0.10;糖浆0.10。 适度为限(FDA§172.515,2000)。
  • 毒性:GRAS(FEMA)。 LD 50 2250mg/kg(大鼠,经口)。
  • 参考质量标准:FCC,1996 含量(干燥后) ≥99.0% 熔程 76~78℃ 重金属(以Pb计,GT-16-2,试样500mg) ≤0.004% 铅(GT-18) ≤10mg/kg
  • 蒸气密度:~4 (vs air)
  • 用途一:是合成医药、农药和香料的重要原料
  • {C
  • 所属类别二:农药中间体: 杀菌剂中间

系列性分类