4-methyl-N-[N-(4-methylphenyl)carboximidoyl]aniline

• ChemBase编号: 148781
• 分子式: C15H14N2
• 平均质量: 222.28506
• 单一同位素质量: 222.11569846
• SMILES: Cc1ccc(cc1)N=C=Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N=C=Nc1ccc(cc1)C
• InChI: InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3
• InChIKey: BOSWPVRACYJBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[N-(4-methylphenyl)carboximidoyl]aniline
• IUPAC传统名: di-p-tolylcarbodiimide
• 别名: 1,3-二对甲苯基碳二酰亚胺; N,N′-Methanetetraylbis[4-methyl]benzenamine; Bis(4-methylphenyl)carbodiimide; NSC 20627; 1,3-Di-p-tolylcarbodiimide

登记号

• CAS号: 726-42-1
• EC号: 211-971-7
• MDL号: MFCD00010701
• PubChem SID: 24893653; 162242956
• PubChem CID: 69763

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.071403
• LogD (pH = 7.4): 5.071403
• Log P: 5.071403
• 摩尔折射率: 73.958 cm^3
• 极化性: 26.4281 Å^3
• 极化表面积: 24.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 56-58 °C(lit.)
• 沸点: 221-223 °C/20 mmHg(lit.)

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: 20/21/22-36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 96%
• 线性分子式: CH3C6H4N=C=NC6H4CH3

详细说明

Sigma Aldrich - D219800

包装
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Cyclic guanidines1
• Five membered heterometallacycloallenes2
• Benzimidazoles or quinazolines via nucleophilic addition and intramolecular C-C bond formation3
• Benzoxazole and benzimidazole derivatives via cross-coupling reactions4
• Gem-difluorodihydrouracil derivatives via addition reactions5Reactant for ketene cycloadditions6