methyl 2-(chlorosulfonyl)benzoate

• ChemBase ID: 85670
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1ccccc1C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3
• InChIKey: HUNUAFNLLYVTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)benzoate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)benzoate
• Synonyms: Methyl 2-(chlorosulphonyl)benzoate; methyl 2-chlorosulfonylbenzoate; 2-(Chlorosulfonyl)benzoic acid methyl ester; 2-(Methoxycarbonyl)benzenesulfonyl chloride; Methyl 2-(chlorosulfonyl)benzoate; methyl 2-(chlorosulfonyl)benzoate; 2-(磺酰氯)苯甲酸甲酯

Database IDs

• CAS Number: 26638-43-7
• MDL Number: MFCD00009797
• PubChem SID: 162072786
• PubChem CID: 117830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9230258
• LogD (pH = 7.4): 1.9230258
• Log P: 1.9230258
• Molar Refractivity: 52.2775 cm^3
• Polarizability: 20.923105 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 64°C; 59-64°C; 59-64°C
• Hydrophobicity(logP): 0.139

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 95%; 95+%; 97%