4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline

• ChemBase ID: 156188
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: Cc1cc(ccc1N)Cc1ccc(c(c1)C)N
• Canonical SMILES: Nc1ccc(cc1C)Cc1ccc(c(c1)C)N
• InChI: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3
• InChIKey: WECDUOXQLAIPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline
• IUPAC Traditional name: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline
• Synonyms: 4,4′-Diamino-3,3′-dimethyldiphenylmethane; 4,4′-Methylene-di(o-toluidine); 4,4′-Methylene-bis(2-methylaniline); 4,4′-二氨基-3,3′-二甲基二苯甲烷; 4,4′-亚甲基-二(邻甲苯胺); 4,4′-亚甲基双(2-甲苯胺)

Database IDs

• CAS Number: 838-88-0
• EC Number: 212-658-8
• MDL Number: MFCD00126963
• Beilstein Number: 398069
• PubChem SID: 162250326; 24869800
• PubChem CID: 13283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3720362
• LogD (pH = 7.4): 3.4332085
• Log P: 3.4340308
• Molar Refractivity: 75.2784 cm^3
• Polarizability: 27.543474 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157 °C

Safety Information

• RTECS: BY5300000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H350-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• 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 3077 9/PG 3

Product Information

• Purity: ≥98.5% (GC)
• Grade: analytical standard, for environmental analysis; puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H18N2

DETAILS

Sigma Aldrich - 66687

Other Notes
Standard for determining aromatic amines released from azo-dyes in commodities1

Sigma Aldrich - 46106

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.