4-chlorophenyl benzenesulfonate

• ChemBase ID: 158064
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
• InChIKey: SPJOZZSIXXJYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl benzenesulfonate
• IUPAC Traditional name: 4-chlorophenyl benzenesulfonate
• Synonyms: 4-Chlorophenyl benzenesulfonate; Fenson; 4-氯苯基苯磺酸酯; 除螨酯/芬螨酯

Database IDs

• CAS Number: 80-38-6
• EC Number: 201-274-6
• MDL Number: MFCD00055414
• Beilstein Number: 2696927
• PubChem SID: 162252200; 24868989
• PubChem CID: 6636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7941165
• LogD (pH = 7.4): 3.7941165
• Log P: 3.7941165
• Molar Refractivity: 65.7452 cm^3
• Polarizability: 26.606724 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: DB5600000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 24-26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H9ClO3S

DETAILS

Sigma Aldrich - 45489

Legal Information
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