2-amino-5-bromobenzene-1-sulfonamide

• ChemBase ID: 29849
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: c1(ccc(c(c1)S(=O)(=O)N)N)Br
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C6H7BrN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: BGILQOXCWMHWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-bromobenzenesulfonamide
• Synonyms: 2-Amino-5-bromobenzenesulfonamide; 2-Amino-5-bromobenzenesulfonamide; 4-Bromo-2-sulphamoylaniline; 2-(Aminosulphonyl)-4-bromoaniline; 2-Amino-5-bromobenzenesulphonamide; 2-氨基-5-溴苯磺酰胺

Database IDs

• CAS Number: 54734-84-8
• MDL Number: MFCD03426835
• PubChem SID: 160993156
• PubChem CID: 820700

CALCULATED PROPERTIES

• Acid pKa: 9.877319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5190753
• LogD (pH = 7.4): 0.5178235
• Log P: 0.5191032
• Molar Refractivity: 50.5391 cm^3
• Polarizability: 19.763868 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176 °C; 170-176°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7BrN2O2S

DETAILS

Sigma Aldrich - 682470

Packaging
1 g in glass bottle
250 mg in glass bottle