1-phenylethan-1-ol

• ChemBase编号: 104499
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: CC(O)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: WAPNOHKVXSQRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylethan-1-ol
• IUPAC传统名: α-phenethyl alcohol; methylphenyl carbinol
• 别名: (±)-α-甲基苄醇; (±)-1-苯乙醇; 甲基苯基甲醇; 苏合香醇; 苯乙烯醇; 1-苯基乙醇; (±)-1-苯乙醇; α-甲基苄醇; (+/-)-1-苯基乙醇; (±)-α-Methylbenzyl alcohol; (±)-1-Phenylethanol; Methyl phenyl carbinol; Styrallyl alcohol; Styrene alcohol; 1-Phenylethanol; (R)-(+)-sec-PHENYLETHYL ALCOHOL; (S)-(-)-sec-PHENYLETHYL ALCOHOL; DL-α-METHYLPHENYLCARBINOL; (±)-1-Phenylethanol; α-Methylbenzyl alcohol; alpha-Methylbenzyl alcohol

登记号

• CAS号: 13323-81-4; 1517-69-7; 1445-91-6; 98-85-1
• EC号: 236-361-8; 202-707-1
• MDL号: MFCD00004508
• Beilstein号: 1905149
• PubChem SID: 162091645; 24901252; 24887134; 24846339; 24898193
• PubChem CID: 7409
• FEMA编号: 2685
• 欧洲委员会编号: 2030
• Flavis Number: 2.064

理论计算性质

• Acid pKa: 14.807494
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• 摩尔折射率: 37.2927 cm^3
• 极化性: 14.639806 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 19-20 °C(lit.); 19-20°C; 20°C; 9-11°C
• 沸点: 203-205°C; 204 °C/745 mmHg(lit.); 204°C; 98°C
• 闪点: 186.8 °F; 85°C; 86 °C
• 密度: 1.01 g/ml; 1.012; 1.012 g/mL at 25 °C(lit.); 1.013 g/ml
• 折射率: n20/D 1.527; n20/D 1.527(lit.); n20/D 1.528
• 蒸汽压: 0.1 mmHg ( 20 °C)
• 蒸汽密度: 4.21 (vs air)
• 感官: hyacinth

安全信息

• 保存条件: 2-8°C
• RTECS编号: DO9275000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2937; UN2937
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 3Z
• 危险公开号: 22-37/38-41; 22-38-41; R:22; R:22-36
• 安全公开号: 26-36/37/39; 26-39; S:26-36/37/39; S:36/37/39
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318; H318-H315-H302-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280-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 2937 6.1/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥96.0% (GC); ≥98.0% (GC); ≥99%; 97%; 98%
• 级别: Halal; Kosher; purum
• 线性分子式: C6H5CH(OH)CH3

详细说明

MP Biomedicals - 02156178

Resolving agent

MP Biomedicals - 05206520

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156177

Resolving agent

Sigma Aldrich - P13800

包装
1 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - W268518

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum