4-[(4-aminophenyl)methyl]aniline

• ChemBase ID: 120349
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1(N)ccc(Cc2ccc(N)cc2)cc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)methyl]aniline
• IUPAC Traditional name: 4,4'-diaminodiphenylmethane
• Synonyms: 4,4'-methylenedianiline; 4,4'-Diaminodiphenylmethane; 4,4'-Methylenebisbenzenamine; MDA; 4,4′-Diaminodiphenylmethane; 4,4′-Methylenedianiline; 4,4-Methylenedianiline; 4,4′-Methylenedianiline; 4,4′-Diaminodiphenylmethane; 4,4'-Methylenedianiline; 4,4'-Diaminodiphenylmethane; 4,4′-二氨基二苯甲烷; 4,4′-亚甲基双苯胺; 4,4′-亚甲基双苯胺; 4,4′-二氨基二苯甲烷; 4,4'-二氨基二苯甲烷

Database IDs

• CAS Number: 101-77-9
• EC Number: 202-974-4
• MDL Number: MFCD00007914
• Beilstein Number: 474706
• Merck Index: 142980
• PubChem SID: 24859795; 24869770; 162214702
• PubChem CID: 7577
• CHEMBL: 85728
• KEGG ID: C14288
• Unique Ingredient Identifier: GG5LL7OBZC
• Wikipedia Title: 4,4'-Methylenedianiline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3223531
• LogD (pH = 7.4): 2.4060383
• Log P: 2.407188
• Molar Refractivity: 65.196 cm^3
• Polarizability: 24.011581 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.125 g/100 ml (20 °C) in water
• Melting Point: 88-92 °C; 88-92°C; 89°C; 89-91 °C(lit.)
• Boiling Point: 232°C/9mm; 242 °C/2 mmHg(lit.); 398 - 399°C
• Flash Point: 221°C(429°F); 230 °C; 446 °F
• Density: 1.05 g/cm^3 (100°C)

Safety Information

• RTECS: BY5425000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2651; UN2651
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 45-39/23/24/25-43-48/20/21/22-51/53-68; 45-39/23/24/25-43-48/20/21/22-68-51/53
• Safety Statements: 53-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H341-H350-H370-H373-H411; H350-H370-H341-H373-H302-H317-H411-H401
• GHS Precautionary statements: P201-P260-P273-P280-P307 + P311; P260-P261-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; 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 2651 6.1/PG 3

Pharmacology Properties

• Gene Information: mouse ... Slc6a2(20538)rat ... Slc6a3(24898), Slc6a4(25553)

Product Information

• Purity: ≥97.0% (GC); ≥99.0% (GC); 97%
• Grade: analytical standard, for environmental analysis; puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2(C6H4NH2)2
• Empirical Formula (Hill Notation): C13H14N2

DETAILS

Sigma Aldrich - 32950

Packaging
1 kg in poly bottle
50, 250 g in poly bottle