2-chloro-5-methylaniline hydrochloride

• ChemBase ID: 87637
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: Clc1c(cc(cc1)C)N.Cl
• Canonical SMILES: Cc1ccc(c(c1)N)Cl.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
• InChIKey: NVWGBSLNHJYFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylaniline hydrochloride
• IUPAC Traditional name: 2-chlor-5-methyl-aniline hydrochloride
• Synonyms: 3-Amino-4-chlorotoluene hydrochloride

Database IDs

• MDL Number: MFCD01861978
• PubChem SID: 162074677
• PubChem CID: 12300744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2603183
• LogD (pH = 7.4): 2.2617674
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.092567 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true