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

• ChemBase ID: 26798
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(cc(Cl)ccc1)C(N)CC
• Canonical SMILES: CCC(c1cccc(c1)Cl)N
• InChI: InChI=1S/C9H12ClN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3
• InChIKey: PLIWCUPYMOIFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)propan-1-amine
• IUPAC Traditional name: 1-(3-chlorophenyl)propan-1-amine
• Synonyms: 1-(3-Chlorophenyl)propan-1-amine

Database IDs

• CAS Number: 40023-86-7
• MDL Number: MFCD09431257
• PubChem SID: 160990105
• PubChem CID: 16640645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3592014
• LogD (pH = 7.4): 0.45372885
• Log P: 2.6421564
• Molar Refractivity: 48.279 cm^3
• Polarizability: 19.23948 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%