(3,4-dimethylphenyl)methanamine

• ChemBase ID: 8458
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1c(c(cc(c1)CN)C)C
• Canonical SMILES: NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3
• InChIKey: PXNRCZQMDSDSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)methanamine
• IUPAC Traditional name: (3,4-dimethylphenyl)methanamine
• Synonyms: 3,4-Dimethylbenzylamine; 3,4-Dimethylbenzylamine; 3,4-二甲基苄胺

Database IDs

• CAS Number: 102-48-7
• EC Number: 203-034-6
• MDL Number: MFCD00025577
• PubChem SID: 160971765
• PubChem CID: 66888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8704114
• LogD (pH = 7.4): -0.0047765966
• Log P: 2.125857
• Molar Refractivity: 44.6138 cm^3
• Polarizability: 17.279099 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C/10mm
• Density: 0.95

Safety Information

• Storage Warning: AIR SENSITIVE, CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

DETAILS

MP Biomedicals - 05215057

MP Biomedicals Rare Chemical collection