2-(phenylsulfanyl)acetyl chloride

• ChemBase ID: 147250
• Molecular Formular: C8H7ClOS
• Molecular Mass: 186.65858
• Monoisotopic Mass: 185.99061352
• SMILES: c1ccc(cc1)SCC(=O)Cl
• Canonical SMILES: ClC(=O)CSc1ccccc1
• InChI: InChI=1S/C8H7ClOS/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: TWOLQIUHVMTAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)acetyl chloride
• IUPAC Traditional name: 2-(phenylsulfanyl)acetyl chloride
• Synonyms: Thiophenoxyacetyl chloride; (Phenylthio)acetyl chloride; 硫代苯氧基乙酰氯; (苯基硫醇)乙酰氯

Database IDs

• CAS Number: 7031-27-8
• MDL Number: MFCD00054471
• PubChem SID: 162241441; 24867505
• PubChem CID: 4063350

CALCULATED PROPERTIES

• Acid pKa: 18.274088
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.301442
• LogD (pH = 7.4): 2.301442
• Log P: 2.301442
• Molar Refractivity: 48.9076 cm^3
• Polarizability: 18.989828 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.258 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5825(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5SCH2COCl

DETAILS

Sigma Aldrich - 439401

Packaging
1, 5 g in glass bottle