prop-1-en-2-ylbenzene

• ChemBase编号: 125720
• 分子式: C9H10
• 平均质量: 118.1757
• 单一同位素质量: 118.07825032
• SMILES: CC(=C)c1ccccc1
• Canonical SMILES: CC(=C)c1ccccc1
• InChI: InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
• InChIKey: XYLMUPLGERFSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-1-en-2-ylbenzene
• IUPAC传统名: α-methylstyrol
• 别名: α-甲基苯乙烯单体; 2-苯丙烯; 异丙烯基苯; α-甲基苯乙烯; α-Methylstyrene; 2-Phenyl-1-propene; 1-Methyl-1-phenylethylene; 2-Phenylpropene; (1-Methylethenyl)benzene; beta-Phenylpropene; 2-Phenylpropylene; beta-Phenylpropylene; alpha-Methylstyrol; 1-Phenyl-1-methylethylene; 2-Phenyl-2-propene; Alpha-Methylstyrene; α-Methylstyrene monomer; Isopropenylbenzene; α-Methylstyrene; alpha-Methylstyrene

登记号

• CAS号: 98-83-9
• EC号: 202-705-0
• MDL号: MFCD00008859
• Beilstein号: 969405
• PubChem SID: 24897221; 24885891; 162220070
• PubChem CID: 7407
• Chemspider ID: 7129
• KEGG ID: C14395
• 维基百科标题: Alpha-Methylstyrene

理论计算性质

• 摩尔折射率: 40.0263 cm^3
• 极化性: 15.79431 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.0093424
• LogD (pH = 7.4): 3.0093424
• Log P: 3.0093424

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Colorless liquid
• 熔点: -23°C; -24 °C(lit.); -24°C
• 沸点: 164-168 °C(lit.); 165 - 169°C; 165-169 °C(lit.); 166-169°C
• 闪点: 114.8 °F; 45 °C; 45°C(113°F); 46 °C
• 自燃点: 1065 °F
• 密度: 0.909; 0.909 g/mL at 20 °C; 0.909 g/mL at 25 °C(lit.); 0.91 g/cm^3
• 折射率: 1.5380; n20/D 1.538(lit.); n20/D 1.539
• 蒸汽压: 2.1 mmHg ( 20 °C)
• 蒸汽密度: 4.1 (vs air)

安全信息

• RTECS编号: WL5075300
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2303; UN2303
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37-51/53
• 安全公开号: 61; R
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Warning
• NFPA704:
  

  0

  3

  0
• 半数致死量: Oral rat: 4900 mg/kg
• 爆炸极限: 6.1 %
• GHS危险声明: H226-H319-H335-H411; H226-H319-H335-H411-H401
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2303 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.5% (GC); 99%; 99%, stab. with 10-20 ppm 4-tert-butylcatechol
• 级别: analytical standard
• 其他组分: ~0.0025% 4-tert-butylcatechol as stabilizer; 15 ppm p-tert-butylcatechol as inhibitor
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H5C(CH3)=CH2

详细说明

Sigma Aldrich - M80903

包装
1 L in glass bottle
5, 100 mL in glass bottle

参考文献

• For asymmetric ene-reaction with methyl glyoxylate, catalyzed by a chiral binaphthyl (see (R)-(+)-1,1'-Bi(2-naphthol), L08305) Ti(O-i-Pr)₄ complex to give methyl (2R)-3-hydroxy-4-phenyl-4-pentenoate, see: Org. Synth. Coll., 9, 596 (1998):
  
• In the presence of trichloroacetic acid, has been reported for the protection of 5-substituted tetrazoles as their N-cumyl derivatives. Deprotection was effected by catalytic transfer hydrogenolysis: J. Org. Chem., 64, 9301 (1999).