4-chloro-N-methylaniline hydrochloride

• ChemBase ID: 289527
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: CNc1ccc(Cl)cc1.Cl
• Canonical SMILES: CNc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5,9H,1H3;1H
• InChIKey: IOZPHXLDIMSTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylaniline hydrochloride
• IUPAC Traditional name: 4-chlor-N-methylanilin hydrochloride
• Synonyms: 4-Chloro-N-methylaniline hydrochloride

Database IDs

• CAS Number: 30953-65-2
• MDL Number: MFCD00050524
• PubChem SID: 180675058
• PubChem CID: 20268922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.020698
• LogD (pH = 7.4): 2.0496862
• Log P: 2.0500686
• Molar Refractivity: 41.0566 cm^3
• Polarizability: 15.157112 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%