2-chloro-5-(fluorosulfonyl)benzoic acid

• ChemBase ID: 138652
• Molecular Formular: C7H4ClFO4S
• Molecular Mass: 238.6206632
• Monoisotopic Mass: 237.95028551
• SMILES: c1cc(c(cc1S(=O)(=O)F)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)F
• InChI: InChI=1S/C7H4ClFO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: HXVUCIYXBTYQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(fluorosulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(fluorosulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(fluorosulfonyl)benzoic acid; 2-chloro-5-(fluorosulfonyl)benzoic acid; 2-氯-5-(氟磺酰基)苯甲酸

Database IDs

• CAS Number: 21346-66-7
• EC Number: 244-338-9
• MDL Number: MFCD00007418
• PubChem SID: 162232903
• PubChem CID: 88873

CALCULATED PROPERTIES

• Acid pKa: 2.7003279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83258003
• LogD (pH = 7.4): -1.6074901
• Log P: 1.8935872
• Molar Refractivity: 47.6782 cm^3
• Polarizability: 18.78559 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C(lit.); 339 - 341°C
• Hydrophobicity(logP): 2.444

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%
• Linear Formula: ClC6H3(SO2F)CO2H