3-chloro-2-[(difluoromethyl)sulfanyl]aniline hydrochloride

• ChemBase ID: 267854
• Molecular Formular: C7H7Cl2F2NS
• Molecular Mass: 246.1049864
• Monoisotopic Mass: 244.96443203
• SMILES: c1(SC(F)F)c(N)cccc1Cl.Cl
• Canonical SMILES: FC(Sc1c(N)cccc1Cl)F.Cl
• InChI: InChI=1S/C7H6ClF2NS.ClH/c8-4-2-1-3-5(11)6(4)12-7(9)10;/h1-3,7H,11H2;1H
• InChIKey: KCUUYQZKCXAJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(difluoromethyl)sulfanyl]aniline hydrochloride
• IUPAC Traditional name: 3-chloro-2-[(difluoromethyl)sulfanyl]aniline hydrochloride
• Synonyms: 3-chloro-2-[(difluoromethyl)sulfanyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD16547662
• PubChem SID: 164323764
• PubChem CID: 47003135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.435937
• LogD (pH = 7.4): 3.4361331
• Log P: 3.4361355
• Molar Refractivity: 48.4999 cm^3
• Polarizability: 17.818636 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%