4-chloro-N-propylaniline hydrochloride

• ChemBase ID: 273129
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1(NCCC)ccc(Cl)cc1.Cl
• Canonical SMILES: CCCNc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-2-7-11-9-5-3-8(10)4-6-9;/h3-6,11H,2,7H2,1H3;1H
• InChIKey: BTSZRLQVHYJKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-propylaniline hydrochloride
• IUPAC Traditional name: 4-chloro-N-propylaniline hydrochloride
• Synonyms: 4-chloro-N-propylaniline hydrochloride

Database IDs

• MDL Number: MFCD18483271
• PubChem SID: 164329039
• PubChem CID: 54592758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.870067
• LogD (pH = 7.4): 2.928599
• Log P: 2.929399
• Molar Refractivity: 50.3292 cm^3
• Polarizability: 18.840853 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.714

Product Information

• Purity: 95%