2-[(4-chlorophenyl)sulfanyl]acetonitrile

• ChemBase ID: 82325
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: N#CCSc1ccc(cc1)Cl
• Canonical SMILES: N#CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
• InChIKey: WZXBUVDTYAPXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]acetonitrile
• Synonyms: [(4-Chlorophenyl)sulphanyl]acetonitrile; [(4-Chlorophenyl)thio]acetonitrile; (4-Chlorophenylthio)acetonitrile; (4-氯苯基硫代)乙腈

Database IDs

• CAS Number: 18527-19-0
• MDL Number: MFCD00019832
• PubChem SID: 162069444
• PubChem CID: 2778374

CALCULATED PROPERTIES

• Polarizability: 18.76247 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.430106
• LogD (pH = 7.4): 2.430106
• Log P: 2.430106
• Molar Refractivity: 48.8332 cm^3

PROPERTIES

Physical Property

• Melting Point: 79-81°C; 79-81°C

Safety Information

• Storage Warning: Toxic/Stench
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98%