2-chloro-4-methanesulfonylbenzoic acid

• ChemBase ID: 10130
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(C)c1ccc(c(c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: CTTWSFIIFMWHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-chloro-4-methanesulfonylbenzoic acid
• Synonyms: 2-Chloro-4-(methylsulfonyl)benzoic acid; 2-chloro-4-(methylsulfonyl)benzoic acid; 2-Chloro-4-methylsulfonylbenzoic acid; 2-Chloro-4-(methylsulphonyl)benzoic acid; 2-氯-4-(甲基磺酰)苯甲酸

Database IDs

• CAS Number: 53250-83-2
• EC Number: 406-520-8
• MDL Number: MFCD00216496
• PubChem SID: 160973437
• PubChem CID: 735863

CALCULATED PROPERTIES

• Acid pKa: 2.5485528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7749251
• LogD (pH = 7.4): -2.4340775
• Log P: 1.075182
• Molar Refractivity: 52.1226 cm^3
• Polarizability: 20.698647 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196°C; 192-193°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280I-P305+P351+P338

Product Information

• Purity: 95%; 96%; 97%