3-chloro-4-sulfanylbenzonitrile

• ChemBase ID: 237327
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: N#Cc1cc(c(cc1)S)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)S
• InChI: InChI=1S/C7H4ClNS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChIKey: GQKVKWCEOWGZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-sulfanylbenzonitrile
• IUPAC Traditional name: 3-chloro-4-sulfanylbenzonitrile
• Synonyms: 3-chloro-4-sulfanylbenzonitrile

Database IDs

• MDL Number: MFCD17290940
• PubChem SID: 164293237
• PubChem CID: 20037176

CALCULATED PROPERTIES

• Acid pKa: 4.8034334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.824657
• LogD (pH = 7.4): 1.1276469
• Log P: 2.526594
• Molar Refractivity: 44.5942 cm^3
• Polarizability: 17.081999 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%