3-bromo-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 89989
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1cccc(c1)S(=O)(=O)NC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H14BrNO2S/c1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h4-7,12H,1-3H3
• InChIKey: PKTQHWKZGFKXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-tert-butylbenzenesulfonamide
• Synonyms: 3-Bromo-N-(tert-butyl)benzenesulfonamide; 3-Bromo-N-(tert-butyl)benzenesulphonamide 98%; 3-BROMO-N-(TERT-BUTYL)BENZENESULPHONAMIDE

Database IDs

• CAS Number: 308283-47-8
• MDL Number: MFCD07363824
• PubChem SID: 162076844
• PubChem CID: 4820926

CALCULATED PROPERTIES

• Acid pKa: 9.499776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6256263
• LogD (pH = 7.4): 2.6226206
• Log P: 2.625665
• Molar Refractivity: 64.541 cm^3
• Polarizability: 25.81003 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%