3-chloro-N-methylaniline hydrochloride

• ChemBase ID: 293243
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: CNc1cccc(Cl)c1.Cl
• Canonical SMILES: CNc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-9-7-4-2-3-6(8)5-7;/h2-5,9H,1H3;1H
• InChIKey: SNYIRCWXUTXYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methylaniline hydrochloride
• IUPAC Traditional name: 3-chloro-N-methylaniline hydrochloride
• Synonyms: 3-Chloro-N-methylaniline hydrochloride

Database IDs

• CAS Number: 152428-07-4
• MDL Number: MFCD12756440
• PubChem SID: 180678774
• PubChem CID: 21077794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0301626
• LogD (pH = 7.4): 2.0498123
• Log P: 2.0500686
• Molar Refractivity: 41.0566 cm^3
• Polarizability: 15.169566 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%