1-[(4-chlorophenyl)sulfanyl]propan-2-one

• ChemBase ID: 87104
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: S(c1ccc(cc1)Cl)CC(=O)C
• Canonical SMILES: CC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
• InChIKey: VIUDWXCHYJJHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)sulfanyl]propan-2-one
• Synonyms: 1-(4-Chlorophenylthio)propan-2-one; 1-[(4-Chlorophenyl)thio]-2-propanone; (4-Chlorophenylthio)acetone; 1-[(4-氯苯基)硫]-2-丙酮; (4-氯苯基硫)丙-2-酮

Database IDs

• CAS Number: 25784-83-2
• MDL Number: MFCD00013644
• PubChem SID: 24883969; 162074220
• PubChem CID: 321746

CALCULATED PROPERTIES

• Acid pKa: 18.509188
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7017825
• LogD (pH = 7.4): 2.7017825
• Log P: 2.7017825
• Molar Refractivity: 53.405 cm^3
• Polarizability: 20.832722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9ClOS

DETAILS

Sigma Aldrich - 653594

Packaging
5, 25 g in glass bottle