3,4-dimethylbenzene-1,2-diamine

• ChemBase ID: 34615
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1(ccc(c(c1C)N)N)C
• Canonical SMILES: Cc1ccc(c(c1C)N)N
• InChI: InChI=1S/C8H12N2/c1-5-3-4-7(9)8(10)6(5)2/h3-4H,9-10H2,1-2H3
• InChIKey: MHQULXYNBKWNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 3,4-dimethylbenzene-1,2-diamine
• Synonyms: 2-Amino-3,4-dimethylphenylamine; 3,4-Dimethyl-o-phenylenediamine; 3,4-dimethylbenzene-1,2-diamine; (2-amino-3,4-dimethylphenyl)amine; 3,4-二甲基-邻-苯二胺

Database IDs

• CAS Number: 41927-01-9
• MDL Number: MFCD00051709
• Beilstein Number: 2716459
• PubChem SID: 160997922
• PubChem CID: 521077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2018763
• LogD (pH = 7.4): 1.3401513
• Log P: 1.3422366
• Molar Refractivity: 45.5412 cm^3
• Polarizability: 16.146856 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 86-90°C
• Hydrophobicity(logP): 0.586

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%