(4-ethylphenyl)methanamine

• ChemBase ID: 10620
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1c(ccc(c1)CN)CC
• Canonical SMILES: CCc1ccc(cc1)CN
• InChI: InChI=1S/C9H13N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7,10H2,1H3
• InChIKey: DGAGEFUEKIORSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)methanamine
• IUPAC Traditional name: (4-ethylphenyl)methanamine
• Synonyms: (4-ethylphenyl)methanamine; 4-Ethylbenzylamine

Database IDs

• CAS Number: 7441-43-2
• MDL Number: MFCD01529871
• PubChem SID: 160973927
• PubChem CID: 3870219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9354831
• LogD (pH = 7.4): -0.034862634
• Log P: 2.0570042
• Molar Refractivity: 44.1736 cm^3
• Polarizability: 17.360664 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/8mm
• Density: 0.94
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: AIR SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%