2-chloro-4-phenylaniline hydrochloride

• ChemBase ID: 255997
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1(cc(c(cc1)N)Cl)c1ccccc1.Cl
• Canonical SMILES: Nc1ccc(cc1Cl)c1ccccc1.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9;/h1-8H,14H2;1H
• InChIKey: SKZNPSSZLVKUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-phenylaniline hydrochloride
• IUPAC Traditional name: 2-chloro-4-phenylaniline hydrochloride
• Synonyms: 3-chloro-1,1'-biphenyl-4-amine hydrochloride

Database IDs

• MDL Number: MFCD10686704
• PubChem SID: 164311907
• PubChem CID: 42935479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.394851
• LogD (pH = 7.4): 3.3955805
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.33313 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%