2-methylbenzene-1,4-diamine

• ChemBase ID: 125223
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Cc1cc(ccc1N)N
• Canonical SMILES: Nc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3
• InChIKey: OBCSAIDCZQSFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,4-diamine
• IUPAC Traditional name: 2,5-diaminotoluene
• Synonyms: 2-methyl-1,4-benzenediamine; toluene-2,5-diamine; 2,5-Diaminotoluene; 2-Methylbenzene-1,4-diamine; 2-Methyl-benzene-1,4-diamine

Database IDs

• CAS Number: 95-70-5
• MDL Number: MFCD00035779
• PubChem SID: 162219573
• PubChem CID: 7252
• CHEBI ID: 53619
• Chemspider ID: 6982
• KEGG ID: C19386
• Unique Ingredient Identifier: 24JO8Z0RJU
• Wikipedia Title: 2,5-Diaminotoluene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20563631
• LogD (pH = 7.4): 0.77559495
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.38005 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off white crystals
• Melting Point: 64 °C
• Boiling Point: 273 °C
• Flash Point: no
• Density: 1.107 g/cm^3

Product Information

• Purity: 95+%; 96%