3-(2-chlorophenyl)propan-1-amine

• ChemBase ID: 28575
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(c(CCCN)cccc1)Cl
• Canonical SMILES: NCCCc1ccccc1Cl
• InChI: InChI=1S/C9H12ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5,7,11H2
• InChIKey: IBVNNEPIXJSRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(2-chlorophenyl)propan-1-amine
• Synonyms: 3-(2-chlorophenyl)-1-propanamine; 3-(2-Chlorophenyl)propan-1-amine; 3-(2-CHLORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 18655-48-6
• MDL Number: MFCD06212636
• PubChem SID: 160991882
• PubChem CID: 5200411

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.5836999
• LogD (pH = 7.4): -0.061225403
• Log P: 2.4362888
• Molar Refractivity: 48.6922 cm^3
• Polarizability: 19.164833 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%