2-(3-methylphenyl)ethan-1-amine

• ChemBase ID: 8307
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1cc(cc(c1)CCN)C
• Canonical SMILES: NCCc1cccc(c1)C
• InChI: InChI=1S/C9H13N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6,10H2,1H3
• InChIKey: GUERDLPJJJMIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methylphenyl)ethanamine
• Synonyms: 2-(3-methylphenyl)ethan-1-amine; 3-Methylphenethylamine; 2-m-Tolyl-ethylamine; 3-Methylphenethylamine

Database IDs

• CAS Number: 5470-40-6; 55755-17-4
• MDL Number: MFCD01310828
• PubChem SID: 160971614
• PubChem CID: 410085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1090007
• LogD (pH = 7.4): -0.407185
• Log P: 1.9010968
• Molar Refractivity: 44.3276 cm^3
• Polarizability: 17.282389 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/20mm
• Flash Point: 179.6 °F; 82 °C
• Density: 0.939 g/mL at 25 °C; 0.94
• Hydrophobicity(logP): 1.932

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H13N

DETAILS

Sigma Aldrich - 733431

Packaging
1, 5 g in glass bottle