4-(methylsulfanyl)benzoyl chloride

• ChemBase ID: 142287
• Molecular Formular: C8H7ClOS
• Molecular Mass: 186.65858
• Monoisotopic Mass: 185.99061352
• SMILES: CSc1ccc(cc1)C(=O)Cl
• Canonical SMILES: CSc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H7ClOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: MIEJPWILCQAQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzoyl chloride
• IUPAC Traditional name: 4-(methylsulfanyl)benzoyl chloride
• Synonyms: 4-(Methylthio)benzoyl chloride; 4-(甲硫基)苯甲酰氯

Database IDs

• CAS Number: 1442-06-4
• EC Number: 215-882-4
• MDL Number: MFCD07369718
• PubChem SID: 162236517; 24882693
• PubChem CID: 74042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7923756
• LogD (pH = 7.4): 2.7923756
• Log P: 2.7923756
• Molar Refractivity: 49.9316 cm^3
• Polarizability: 18.961386 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7ClOS

DETAILS

Sigma Aldrich - 634824

Packaging
1, 5 g in glass bottle