3-(4-chlorophenyl)propan-1-amine

• ChemBase ID: 18075
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(Cl)ccc(cc1)CCCN
• Canonical SMILES: NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2
• InChIKey: RVLNDSYSQLMPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-chlorophenyl)propan-1-amine
• Synonyms: 3-(4-Chloro-phenyl)-propylamine; 3-(4-chlorophenyl)-1-propanamine

Database IDs

• CAS Number: 18655-50-0
• MDL Number: MFCD06212968
• PubChem SID: 160981382
• PubChem CID: 6485772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.58370066
• LogD (pH = 7.4): -0.061243586
• Log P: 2.4362888
• Molar Refractivity: 48.6922 cm^3
• Polarizability: 19.161594 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%