4-(bromomethyl)benzonitrile

• ChemBase编号: 57446
• 分子式: C8H6BrN
• 平均质量: 196.04394
• 单一同位素质量: 194.9683612
• SMILES: c1cc(ccc1C#N)CBr
• Canonical SMILES: BrCc1ccc(cc1)C#N
• InChI: InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
• InChIKey: UMLFTCYAQPPZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)benzonitrile
• IUPAC传统名: 4-(bromomethyl)benzonitrile
• 别名: α-溴对甲基苯甲腈; 4-氰基苄溴; 4-(溴甲基)苯甲腈; 4-Cyanobenzyl bromide; α-Bromo-p-tolunitrile; 4-(Bromomethyl)benzonitrile; 4-(Bromomethyl)benzonitrile; 4-Cyanobenzyl bromide; alpha-Bromo-p-tolunitrile; 4-(Bromomethyl)benzonitrile 98%; α-BROMO-p-TOLUNITRILE

登记号

• CAS号: 17201-43-3
• EC号: 241-246-0
• MDL号: MFCD00001829
• Beilstein号: 636717
• PubChem SID: 162062209; 24848627
• PubChem CID: 86996

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6020794
• LogD (pH = 7.4): 2.6020794
• Log P: 2.6020794
• 摩尔折射率: 44.63 cm^3
• 极化性: 16.678251 Å^3
• 极化表面积: 23.79 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: 113-117°C; 113-117°C; 114-117 °C; 115-117 °C(lit.)

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3261; UN2923
• 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: 20/21/22-34-43; 34-42/43; R:34
• 安全公开号: 22-26-36/37/39-45; 24-26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331-H317-H314-H318; H314-H334
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: ≥95.0% (HPLC); 98%; 99%
• 级别: purum
• 线性分子式: BrCH2C6H4CN

详细说明

MP Biomedicals - 05215889

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144061

包装
1, 10, 50 g in glass bottle

参考文献

• Alcohols can be protected as their 4-cyanobenzyl ethers, e.g. in the presence of NaH. They can be selectively cleaved by electrolytic reduction: Tetrahrdon Lett., 2643 (1979); Chem. Ber., 114, 946 (1981).