3-(methylamino)-1-phenylpropan-1-ol

• ChemBase编号: 74819
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: OC(c1ccccc1)CCNC
• Canonical SMILES: CNCCC(c1ccccc1)O
• InChI: InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3
• InChIKey: XXSDCGNHLFVSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylamino)-1-phenylpropan-1-ol
• IUPAC传统名: 3-(methylamino)-1-phenylpropan-1-ol
• 别名: α-[2-(甲胺基)乙基]苯甲醇; 3-Methylamino-1-phenylpropanol; α-[2-(Methylamino)ethyl]benzyl alcohol; 3-HYDROXY-N-METHYL-3-PHENYL-PROPYLAMINE; (±)-N-Methyl-3-hydroxy-3-phenylpropylamine; 3-(Methylamino)-1-phenyl-1-propanol; 3-Hydroxy-N-methyl-3-phenylpropylamine; 3-Methylamino-1-phenylpropanol; N-(3-Hydroxy-3-phenylpropyl)methylamine; N-Methyl-3-hydroxy-3-phenylpropylamine; N-Methyl-3-phenyl-3-hydroxypropylamine; α-[2-(Methylamino)ethyl]benzenemethanol; N-Methyl-N-(3-hydroxy-3-phenylpropyl)amine; α-[2-(Methylamino)ethyl]benzyl Alcohol

登记号

• CAS号: 345-78-8; 42142-52-9
• EC号: 255-679-8
• MDL号: MFCD00674078
• PubChem SID: 162039737; 24870072
• PubChem CID: 2733989

理论计算性质

• Acid pKa: 14.443988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2359195
• LogD (pH = 7.4): -1.2982535
• Log P: 0.96121943
• 摩尔折射率: 50.1339 cm^3
• 极化性: 19.852947 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59-64 °C(lit.)

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H5CH(CH2CH2NHCH3)OH

详细说明

Sigma Aldrich - 463477

包装
1, 10 g in glass bottle

Toronto Research Chemicals - M286120

α-[2-(Methylamino)ethyl]benzyl Alcohol is an aromatic amino alcohol used as an initiator in radical addition reactions with tetrahalomethanes.

参考文献

• Tarkhanova, I.G. et al.: Russ. Chem. Bull., 55, 1624 (2006)
• Tarkhanova, I.G. et al.: Kin. Catal., 48, 711 (2006)