5-chloro-2-(methylsulfanyl)aniline hydrochloride

• ChemBase ID: 264197
• Molecular Formular: C7H9Cl2NS
• Molecular Mass: 210.12406
• Monoisotopic Mass: 208.98327565
• SMILES: c1(cc(ccc1SC)Cl)N.Cl
• Canonical SMILES: CSc1ccc(cc1N)Cl.Cl
• InChI: InChI=1S/C7H8ClNS.ClH/c1-10-7-3-2-5(8)4-6(7)9;/h2-4H,9H2,1H3;1H
• InChIKey: JRGSQBXAIVDPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylsulfanyl)aniline hydrochloride
• IUPAC Traditional name: 5-chloro-2-(methylsulfanyl)aniline hydrochloride
• Synonyms: 5-chloro-2-(methylsulfanyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD13196277
• PubChem SID: 164320107
• PubChem CID: 45792515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3759258
• LogD (pH = 7.4): 2.3765733
• Log P: 2.3765817
• Molar Refractivity: 48.3221 cm^3
• Polarizability: 18.214565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%