2-bromophenol

• ChemBase编号: 4153
• 分子式: C6H5BrO
• 平均质量: 173.0073
• 单一同位素质量: 171.95237678
• SMILES: Oc1ccccc1Br
• Canonical SMILES: Oc1ccccc1Br
• InChI: InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: VADKRMSMGWJZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromophenol
• IUPAC传统名: bromophenol; 2-bromophenol
• 别名: 2-溴苯酚; 2-Bromophenol; 2-Bromfenol; Bromophenol; o-bromophenol; o-bromo-phenol; 2-bromophenol; 1-Bromo-2-hydroxybenzene; 2-Bromophenol 97%; o-BROMOPHENOL

登记号

• CAS号: 95-56-7
• EC号: 202-432-7
• MDL号: MFCD00002146
• Beilstein号: 1905115
• 默克索引号: 141428
• PubChem SID: 160967585; 46504642; 24847983; 24862971; 24850832
• PubChem CID: 7244

理论计算性质

JChem

• Acid pKa: 8.155259
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.43748
• LogD (pH = 7.4): 2.368648
• Log P: 2.4384332
• 摩尔折射率: 35.6617 cm^3
• 极化性: 13.7880945 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -1.36
• 溶解度: 7.60e+00 g/l

分子性质

理化性质

• 熔点: 3-7 °C(lit.); 5°C
• 沸点: 194-195°C; 195 °C(lit.); 84-86°C
• 闪点: 107.6 °F; 42 °C; 89°C(192°F)
• 密度: 1.492 g/mL at 25 °C(lit.); 1.6235 g/mL at 25 °C; 1.636
• 折射率: 1.5890; n20/D 1.589; n20/D 1.589(lit.)

安全信息

• 保存注意事项: Harmful/Light Sensitive/Store under Argon; Light Sensitive
• RTECS编号: SJ7875000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN3082
• 德国WGK号: 3
• 联合国危险货物等级: 3; 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22-36/37/38; 21/22-36/37/38-50
• 安全公开号: 16-36/37/39; 26-36/37-61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H226-H302-H315-H319-H335-H400; H400-H302-H312-H315-H319-H335-H227
• GHS警示性声明: P261-P273-P305 + P351 + P338; P261-P280H-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 1993 3/PG 3

药理学性质

• 相关基因信息: human ... ALOX12(239), ALOX15(246)

产品相关信息

• 纯度: ≥99.0% (HPLC); 98%
• 级别: analytical standard, for environmental analysis; purum
• 线性分子式: BrC6H4OH

详细说明

MP Biomedicals - 05215711

MP Biomedicals Rare Chemical collection

DrugBank - DB04586

• Drug Groups: experimental
• Toxicity: Oral, mouse: LD₅₀ = 652 mg/kg

Sigma Aldrich - 130915

包装
1, 10, 50 g in glass bottle

参考文献

• Reacts with n-BuLi to give a dilithio derivative, which reacts with electrophiles at carbon in a useful synthesis of ortho-substituted phenols: J. Org. Chem., 49, 5267 (1984).