(2,3-dimethylphenyl)methanamine

• ChemBase ID: 8455
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1ccc(c(c1CN)C)C
• Canonical SMILES: NCc1cccc(c1C)C
• InChI: InChI=1S/C9H13N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,6,10H2,1-2H3
• InChIKey: UKLRWOHZBISUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethylphenyl)methanamine
• IUPAC Traditional name: (2,3-dimethylphenyl)methanamine
• Synonyms: (2,3-Dimethylphenyl)methylamine; 3-(Aminomethyl)-o-xylene; 2,3-Dimethylbenzyl Amine; 2,3-Dimethylbenzylamine

Database IDs

• CAS Number: 51586-20-0
• MDL Number: MFCD00052680
• PubChem SID: 160971762
• PubChem CID: 2800811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8680412
• LogD (pH = 7.4): 0.019893609
• Log P: 2.125857
• Molar Refractivity: 44.6138 cm^3
• Polarizability: 17.279362 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103°C/15mm; 118-120°C/15mm
• Density: 0.97

Safety Information

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

Product Information

• Purity: 97%; 98%