3-chloro-4-(methylsulfanyl)aniline

• ChemBase ID: 286047
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: c1(cc(N)ccc1SC)Cl
• Canonical SMILES: CSc1ccc(cc1Cl)N
• InChI: InChI=1S/C7H8ClNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: AIUFATMGALKMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(methylsulfanyl)aniline
• IUPAC Traditional name: 3-chloro-4-(methylsulfanyl)aniline
• Synonyms: 3-chloro-4-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD00025214
• PubChem SID: 180671578
• PubChem CID: 78886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.368729
• LogD (pH = 7.4): 2.376482
• Log P: 2.3765817
• Molar Refractivity: 48.3221 cm^3
• Polarizability: 18.226938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%