2-chloro-4-fluoro-5-sulfamoylbenzoic acid

• ChemBase ID: 149128
• Molecular Formular: C7H5ClFNO4S
• Molecular Mass: 253.6353032
• Monoisotopic Mass: 252.96118455
• SMILES: c1c(c(cc(c1S(=O)(=O)N)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClFNO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: DDGOQDDPEWYVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-chloro-4-fluoro-5-sulfamoylbenzoic acid
• Synonyms: 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid; 2-氯-4-氟-5-氨磺酰基苯甲酸

Database IDs

• CAS Number: 4793-24-2
• MDL Number: MFCD01321357
• PubChem SID: 162243296; 24871654
• PubChem CID: 4241546

CALCULATED PROPERTIES

• Polarizability: 19.926008 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.9259372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5461762
• LogD (pH = 7.4): -2.5166762
• Log P: 0.9836061
• Molar Refractivity: 50.4933 cm^3

PROPERTIES

Physical Property

• Melting Point: 245-248 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H5ClFNO4S

DETAILS

Sigma Aldrich - 479845

Packaging
1 g in glass bottle