2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid

• ChemBase ID: 53679
• Molecular Formular: C7H3Cl2FO4S
• Molecular Mass: 273.0657232
• Monoisotopic Mass: 271.91131316
• SMILES: C(=O)(c1c(cc(c(c1)S(=O)(=O)Cl)F)Cl)O
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2FO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: QOPIIRYHSQOQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid
• Synonyms: 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid; 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid; 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid; 2-氯-5-氯磺酰基-4-氟苯甲酸

Database IDs

• CAS Number: 264927-50-6
• MDL Number: MFCD01321365
• PubChem SID: 24871553; 162058442
• PubChem CID: 4571930

CALCULATED PROPERTIES

• Acid pKa: 2.916638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21403766
• LogD (pH = 7.4): -1.1598113
• Log P: 2.3238783
• Molar Refractivity: 52.5296 cm^3
• Polarizability: 20.761312 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 145-148 °C(lit.)
• Hydrophobicity(logP): 0.301

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 25-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H2(SO2Cl)(F)CO2H

DETAILS

Sigma Aldrich - 480185

Packaging
5 g in glass bottle