acetyl bromide

• ChemBase编号: 78481
• 分子式: C2H3BrO
• 平均质量: 122.94862
• 单一同位素质量: 121.93672672
• SMILES: O=C(C)Br
• Canonical SMILES: CC(=O)Br
• InChI: InChI=1S/C2H3BrO/c1-2(3)4/h1H3
• InChIKey: FXXACINHVKSMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetyl bromide
• IUPAC传统名: acetyl bromide
• 别名: 乙酰溴; Acetyl bromide; Acetyl bromide

登记号

• CAS号: 506-96-7
• EC号: 208-061-7
• MDL号: MFCD00000114
• Beilstein号: 1697546
• 默克索引号: 1482
• PubChem SID: 24845123; 24848248; 162043248
• PubChem CID: 10482
• Chemspider ID: 10050
• 维基百科标题: Acetyl_bromide

理论计算性质

• Acid pKa: 19.058727
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.46003672
• LogD (pH = 7.4): 0.46003672
• Log P: 0.46003672
• 摩尔折射率: 19.1011 cm^3
• 极化性: 7.576646 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -96 °C(lit.); -96°C; -96°C; -97 - -96°C
• 沸点: 75-77 °C; 75-77 °C(lit.); 75-77°C; 75-77°C
• 闪点: >75°C(167°F); 110 °C; 110°C; 110°C (230°F); 230 °F
• 密度: 1.65 g/mL at 20 °C; 1.660; 1.663; 1.663 g/mL; 1.663 g/mL at 25 °C(lit.)
• 折射率: 1.4500; n20/D 1.45(lit.)
• 蒸汽压: 92.2 mmHg ( 25 °C)
• 蒸汽密度: 4.3 (vs air)
• 疏水性(logP): 0.331

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS编号: AO5955000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1716; UN1716
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 14-34; R14 R34
• 安全公开号: 26-36/37/39-45; S26 S36/37/39 S45
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1716 8/PG 2
• 欧盟补充危害声明: Reacts violently with water.

产品相关信息

• 纯度: ≥98.0% (AT); 95%; 98+%; 99%
• 级别: purum
• 线性分子式: CH3COBr

详细说明

Sigma Aldrich - 135968

包装
100, 500 g in glass bottle

参考文献

• In the presence of ZnCl₂, adds to a wide range of aldehydes, giving ɑ-bromoalkyl acetates: Helv. Chim Acta, 61, 2047, 2059, 2165 (1978); Synthesis, 593 (1978).
• In combination with TFA, OH groups can be acetylated selectively in the presence of primary and secondary amines: J. Med. Chem., 16, 630 (1973); 17, 427 (1974); Synthesis, 249 (1975).