(E)-2-phenylethene-1-sulfonyl chloride

• ChemBase ID: 114345
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C8H7ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
• InChIKey: ONWRSBMOCIQLRK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-phenylethene-1-sulfonyl chloride
• IUPAC Traditional name: (E)-2-phenylethenesulfonyl chloride
• Synonyms: ({E})-2-phenylethylenesulfonyl chloride; trans-β-Styrenesulfonyl chloride; (E)-2-Phenylethenesulfonyl chloride; 反-β-苯乙烯磺酰氯

Database IDs

• CAS Number: 52147-97-4; 4091-26-3
• MDL Number: MFCD00007456
• PubChem SID: 162099334; 24849041
• PubChem CID: 5369377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1405096
• LogD (pH = 7.4): 2.1405096
• Log P: 2.1405096
• Molar Refractivity: 50.0287 cm^3
• Polarizability: 19.919449 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)
• Partition Coefficient: 2.414

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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%; 97%
• Linear Formula: C6H5CH=CHSO2Cl

DETAILS

Sigma Aldrich - 150525

Packaging
10, 50 g in glass bottle