4-bromo(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase编号: 135562
• 分子式: C7H5BrO2
• 平均质量: 206.97332903
• 单一同位素质量: 205.96742043
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)Br
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
• InChI: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: TUXYZHVUPGXXQG-IDEBNGHGSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC传统名: 4-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• 别名: 对溴苯甲酸-苯基-13C6; 4′-溴苯乙酮-环-13C6; 4-Bromobenzoic acid-(phenyl-13C6); 4′-Bromoacetophenone-(ring-13C6)

登记号

• CAS号: 1173020-93-3
• MDL号: MFCD08702916; MFCD09842677
• PubChem SID: 162229836
• PubChem CID: 71309314

理论计算性质

• Acid pKa: 4.043145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9314761
• LogD (pH = 7.4): -0.7342209
• Log P: 2.3995814
• 摩尔折射率: 40.937 cm^3
• 极化性: 15.596894 Å^3
• 极化表面积: 37.3 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: 252-254 °C; 49-51 °C(lit.)
• 质量偏移: M+6

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 204.94 by atom % calculation; mol wt 206.91 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H7BrO; 13C6CH5BrO2

详细说明

Sigma Aldrich - 663972

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 634514

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.