4-chloro-2-methylaniline hydrochloride

• ChemBase ID: 110296
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: Cl.Cc1c(N)ccc(Cl)c1
• Canonical SMILES: Clc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
• InChIKey: VKYZDCTWJGBFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylaniline hydrochloride
• IUPAC Traditional name: 2-methyl-4-chloroaniline hydrochloride
• Synonyms: p-CHLORO-O-TOLUIDINE DIAZONIUM CHLORIDE

Database IDs

• CAS Number: 3165-93-3
• PubChem SID: 162095861
• PubChem CID: 18487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2583106
• LogD (pH = 7.4): 2.261742
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.080948 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214468

MP Biomedicals Rare Chemical collection