1-(bromomethyl)-3,5-di-tert-butylbenzene

• ChemBase编号: 151727
• 分子式: C15H23Br
• 平均质量: 283.24712
• 单一同位素质量: 282.09831274
• SMILES: CC(C)(C)c1cc(cc(c1)C(C)(C)C)CBr
• Canonical SMILES: BrCc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H23Br/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-9H,10H2,1-6H3
• InChIKey: SNRYBGHMHAJTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-3,5-di-tert-butylbenzene
• IUPAC传统名: 1-(bromomethyl)-3,5-di-tert-butylbenzene
• 别名: 1-溴甲基-3,5-二叔丁基苯; 3,5-二叔丁基苄溴; 1-(Bromomethyl)-3,5-bis(1,1-dimethylethyl)benzene; a-Bromo-3,5-di-tert-butyltoluene; 1-Bromomethyl-3,5-di-tert-butylbenzene; 3,5-Di-tert-butylbenzyl bromide; 1-(BroMoMethyl)-3,5-di-tert-butylbenzene; 3,5-Di-tert-butylbenzyl Bromide

登记号

• CAS号: 62938-08-3
• MDL号: MFCD03701623
• PubChem SID: 162245877; 24874742
• PubChem CID: 4447507

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.836096
• LogD (pH = 7.4): 5.836096
• Log P: 5.836096
• 摩尔折射率: 76.2402 cm^3
• 极化性: 29.299187 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 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
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: 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 1759 8/PG 2

产品相关信息

• 纯度: 97%
• 线性分子式: [(CH3)3C]2C6H3CH2Br

详细说明

Sigma Aldrich - 571474

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Chemoselective trifluoromethylation1
• Aralkylation of 2-N-acetylguanine2
• Coupling reactions with terminal alkynes3
• Synthesis of near-IR solid-state fluorescent naphthooxazine dyes4Reactant involved in synthesis of biologically active molecules including:
• Steroid sulfatase inhibitors5
• Short cationic antimicrobial peptides6