(2,5-dimethylphenyl)methanamine

• ChemBase ID: 8457
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(ccc(c(c1)CN)C)C
• Canonical SMILES: NCc1cc(C)ccc1C
• InChI: InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3
• InChIKey: LUJNPFWZXIGIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)methanamine
• IUPAC Traditional name: (2,5-dimethylphenyl)methanamine
• Synonyms: (2,5-Dimethylphenyl)methylamine, 2-(Methylamino)-p-xylene; 2,5-Dimethylbenzylamine

Database IDs

• CAS Number: 93-48-1
• MDL Number: MFCD00039780
• PubChem SID: 160971764
• PubChem CID: 66735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8678166
• LogD (pH = 7.4): 0.022165885
• Log P: 2.125857
• Molar Refractivity: 44.6138 cm^3
• Polarizability: 17.279104 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C/30mm; 225-226°C
• Density: 0.95

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon; IRRITANT, AIR SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 98%