5-bromo-2-hydroxybenzamide

• ChemBase ID: 109364
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: NC(=O)c1cc(Br)ccc1O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C7H6BrNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)
• InChIKey: MRMOPHYFXXZTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxybenzamide
• IUPAC Traditional name: 5-bromo-2-hydroxybenzamide
• Synonyms: BROMOSALICYLAMIDE; 5-Bromosalicylamide; 5-Bromo-2-hydroxybenzamide; 5-溴水杨酰胺

Database IDs

• CAS Number: 6329-74-4
• EC Number: 228-704-5
• MDL Number: MFCD00157694
• PubChem SID: 24882396; 162095034
• PubChem CID: 72876

CALCULATED PROPERTIES

• Acid pKa: 7.7799616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9368165
• LogD (pH = 7.4): 1.7890514
• Log P: 1.9390734
• Molar Refractivity: 44.7401 cm^3
• Polarizability: 16.753012 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-245 °C(lit.)

Safety Information

• RTECS: VN7000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 28-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 631205

Packaging
5, 25 g in glass bottle