4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline

• ChemBase编号: 76916
• 分子式: C17H22N2
• 平均质量: 254.36998
• 单一同位素质量: 254.17829871
• SMILES: Nc1c(cc(cc1C)Cc1cc(c(c(c1)C)N)C)C
• Canonical SMILES: Cc1cc(Cc2cc(C)c(c(c2)C)N)cc(c1N)C
• InChI: InChI=1S/C17H22N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8H,9,18-19H2,1-4H3
• InChIKey: OMHOXRVODFQGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
• IUPAC传统名: 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
• 别名: 4,4′-亚甲基双(2,6-二甲基苯胺); 4,4′-Methylenebis(2,6-dimethylaniline); 4,4'-Methylenebis(2,6-dimethylaniline); 4,4'-Methylenebis(2,6-dimethylaniline); 4-(4-Amino-3,5-dimethylbenzyl)-2,6-dimethylaniline; 3,3',5,5'-Tetramethyl-4,4'-diaminodiphenylmethane; 4,4'-Methylenebis(2,6-xylidine); 4,4'-Methylenebis(2,6-dimethylaniline)

登记号

• CAS号: 4073-98-7
• EC号: 223-786-9
• MDL号: MFCD00058680
• PubChem SID: 162041815; 24862000
• PubChem CID: 77690

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.416775
• LogD (pH = 7.4): 4.460298
• Log P: 4.4608736
• 摩尔折射率: 85.3608 cm^3
• 极化性: 31.075487 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: 120-124°C; 121-123 °C(lit.)

安全信息

• 保存注意事项: Harmful
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3452
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 危险公开号: 20/21/22-36/37/38; 23/24/25-33-51/53
• 安全公开号: 26-36; 28-36/37-45-61
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H301-H311-H331-H373-H411; H302-H312-H315-H319-H332-H335
• GHS警示性声明: P260-P301+P310-P361-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: CH2[C6H2(CH3)2NH2]2

详细说明

Sigma Aldrich - 360791

包装
5 g in glass bottle