N-(4-bromophenyl)methanesulfonamide

• ChemBase ID: 140770
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: CS(=O)(=O)Nc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C7H8BrNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: KKOIRAFXKFYZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-bromophenyl)methanesulfonamide
• Synonyms: 4-(Methylsulfonylamido)bromobenzene; N-(4-Bromophenyl)methanesulfonamide; N-(4-BROMOPHENYL)METHANESULFONAMIDE; N-(4-溴苯基)甲磺酰胺

Database IDs

• CAS Number: 4284-50-8
• MDL Number: MFCD00031385
• PubChem SID: 24885569; 162235010
• PubChem CID: 706841

CALCULATED PROPERTIES

• Acid pKa: 9.783832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1151175
• LogD (pH = 7.4): 1.1135514
• Log P: 1.1151376
• Molar Refractivity: 50.364 cm^3
• Polarizability: 20.41118 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4NHSO2CH3

DETAILS

Sigma Aldrich - 680508

Packaging
1, 10 g in glass bottle