5-chloro-2-methylaniline hydrochloride

• ChemBase ID: 294185
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: Cl.Cc1c(N)cc(Cl)cc1
• Canonical SMILES: Clc1ccc(c(c1)N)C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(8)4-7(5)9;/h2-4H,9H2,1H3;1H
• InChIKey: BMZGSMUCRXYUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylaniline hydrochloride
• IUPAC Traditional name: 5-chloro-O-toluidine hydrochloride
• Synonyms: 5-Chloro-2-methylaniline hydrochloride

Database IDs

• CAS Number: 6259-42-3
• MDL Number: MFCD00035487
• PubChem SID: 180679716
• PubChem CID: 80416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2587419
• LogD (pH = 7.4): 2.2617474
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.090118 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%