4-amino-3,5-dichlorobenzene-1-sulfonamide

• ChemBase ID: 108587
• Molecular Formular: C6H6Cl2N2O2S
• Molecular Mass: 241.09504
• Monoisotopic Mass: 239.9527038
• SMILES: Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N
• Canonical SMILES: Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
• InChIKey: DVZMRTJKNJKEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3,5-dichlorobenzenesulfonamide
• Synonyms: 4-Amino-3,5-dichlorobenzenesulfonamide; 4-Amino-3,5-dichlorobenzenesulfonamide; 3,5-Dichlorosulfanilamide; 3,5-DICHLOROSULFANILAMIDE; 3,5-二氯磺胺

Database IDs

• CAS Number: 22134-75-4
• EC Number: 244-799-6
• MDL Number: MFCD00014784
• Beilstein Number: 2727109
• PubChem SID: 162094166
• PubChem CID: 89607

CALCULATED PROPERTIES

• Acid pKa: 9.589917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9584078
• LogD (pH = 7.4): 0.95596415
• Log P: 0.95844
• Molar Refractivity: 52.5259 cm^3
• Polarizability: 20.704575 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 05207961

MP Biomedicals Rare Chemical collection