(3-chlorophenyl)methanethiol

• ChemBase ID: 263797
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: c1c(Cl)cccc1CS
• Canonical SMILES: SCc1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: KDLSTBYZKATUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)methanethiol
• IUPAC Traditional name: (3-chlorophenyl)methanethiol
• Synonyms: (3-chlorophenyl)methanethiol

Database IDs

• MDL Number: MFCD00068526
• PubChem SID: 164319707
• PubChem CID: 11105642

CALCULATED PROPERTIES

• Acid pKa: 9.930705
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0612953
• LogD (pH = 7.4): 3.0601244
• Log P: 3.06131
• Molar Refractivity: 43.7073 cm^3
• Polarizability: 17.082537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%