4-sulfamoylbenzoyl chloride; N,N-dimethylformamide

• ChemBase ID: 87819
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)Cl)N.O=CN(C)C
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)N.O=CN(C)C
• InChI: InChI=1S/C7H6ClNO3S.C3H7NO/c8-7(10)5-1-3-6(4-2-5)13(9,11)12;1-4(2)3-5/h1-4H,(H2,9,11,12);3H,1-2H3
• InChIKey: CRGFLVSVHAHYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbenzoyl chloride; N,N-dimethylformamide
• IUPAC Traditional name: 4-sulfamoylbenzoyl chloride; dimethylformamide
• Synonyms: 4-(Aminosulfonyl)benzoyl chloride; 4-(Chlorocarbonyl)benzenesulfonamide; 4-Sulfamidobenzoyl chloride DMF complex; 4-(Chlorocarbonyl)benzenesulphonamide DMF complex; 4-(Sulphamido)benzoyl chloride DMF complex; 4-(Aminosulphonyl)benzoyl chloride DMF complex 95%; 4-硫酰氨基苯甲酰氯DMF 络合物

Database IDs

• CAS Number: 1172493-99-0
• MDL Number: MFCD02094019
• PubChem SID: 162074859
• PubChem CID: 44119145

CALCULATED PROPERTIES

• Acid pKa: 9.805167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7701701
• LogD (pH = 7.4): 0.7686788
• Log P: 0.77018917
• Molar Refractivity: 49.3306 cm^3
• Polarizability: 19.49387 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; 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
• TSCA Listed: 否
• 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: 95%