3-(1-aminoethyl)aniline

• ChemBase ID: 73563
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: NC(c1cccc(c1)N)C
• Canonical SMILES: Nc1cccc(c1)C(N)C
• InChI: InChI=1S/C8H12N2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,9-10H2,1H3
• InChIKey: MBWYRMCXWROJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)aniline
• IUPAC Traditional name: 3-(1-aminoethyl)aniline
• Synonyms: α-(3-Aminophenyl)ethylamine; 3-(1-Aminoethyl)aniline; 1-(3-Aminophenyl)ethylamine; 3-Amino-alpha-methylbenzylamine; 3-(1-Aminoethyl)aniline

Database IDs

• CAS Number: 129725-48-0
• MDL Number: MFCD06245432
• PubChem SID: 162038482
• PubChem CID: 2771742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3407001
• LogD (pH = 7.4): -1.6619288
• Log P: 0.6866633
• Molar Refractivity: 43.6506 cm^3
• Polarizability: 16.70293 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56 °C; 51-56°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H12N2

DETAILS

Sigma Aldrich - 737291

Packaging
500 mg in glass bottle