4-({4-[(2H2)amino](3,5-2H2)phenyl}methyl)(2,6-2H2)aniline

• ChemBase编号: 136417
• 分子式: C13H14N2
• 平均质量: 198.26366
• 单一同位素质量: 198.11569846
• SMILES: c1cc(ccc1N)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
• InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(^2H₂)amino](3,5-^2H₂)phenyl}methyl)(2,6-^2H₂)aniline
• IUPAC传统名: 4-({4-[(^2H₂)amino](3,5-^2H₂)phenyl}methyl)(2,6-^2H₂)aniline
• 别名: 4,4′-Diaminodiphenylmethane-d8; 4,4′-Methylenedianiline-2,2′,6,6′,N,N,N′,N′-d8

登记号

• MDL号: MFCD06658834
• PubChem SID: 162230687
• PubChem CID: 71309794

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3223531
• LogD (pH = 7.4): 2.4060383
• Log P: 2.407188
• 摩尔折射率: 65.196 cm^3
• 极化性: 24.034214 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 89-91 °C(lit.)
• 沸点: 242 °C/2 mmHg(lit.)
• 闪点: 230 °C; 446 °F
• 质量偏移: M+8

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-39/23/24/25-43-48/20/21/22-51/53-68
• 安全公开号: 53-45-61
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H317-H341-H350-H370-H373-H411
• GHS警示性声明: P201-P260-P273-P280-P307 + P311

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 206.15 by atom % calculation
• Empirical Formula (Hill Notation): C13D8H6N2

详细说明

Sigma Aldrich - 733911

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.