2-chloroaniline hydrochloride

• ChemBase ID: 73371
• Molecular Formular: C6H7Cl2N
• Molecular Mass: 164.03248
• Monoisotopic Mass: 162.99555459
• SMILES: Nc1c(cccc1)Cl.Cl
• Canonical SMILES: Nc1ccccc1Cl.Cl
• InChI: InChI=1S/C6H6ClN.ClH/c7-5-3-1-2-4-6(5)8;/h1-4H,8H2;1H
• InChIKey: DRGIDRZFKRLQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroaniline hydrochloride
• IUPAC Traditional name: 2-chloroaniline hydrochloride
• Synonyms: 2-Chloroaniline hydrochloride

Database IDs

• CAS Number: 137-04-2
• MDL Number: MFCD00053282
• PubChem SID: 162038291
• PubChem CID: 67298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7475241
• LogD (pH = 7.4): 1.748354
• Log P: 1.7483646
• Molar Refractivity: 35.5632 cm^3
• Polarizability: 13.332434 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant