5-bromo-2-hydroxybenzoic acid

• ChemBase ID: 69477
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: C(=O)(c1c(ccc(c1)Br)O)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: IEJOONSLOGAXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-bromosalicylic acid
• Synonyms: 5-Bromo-2-hydroxybenzoic acid; 5-Bromosalicylic acid; 5-BROMOSALICYLIC ACID; 5-Bromo-2-hydroxybenzoic acid; 5-溴水杨酸; 5-溴-2-羟基苯甲酸

Database IDs

• CAS Number: 89-55-4
• EC Number: 201-917-0
• MDL Number: MFCD00002455
• Beilstein Number: 2209121
• PubChem SID: 24869910; 162035203
• PubChem CID: 6972

CALCULATED PROPERTIES

• Acid pKa: 2.6326563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.036372837
• LogD (pH = 7.4): -0.75904435
• Log P: 2.746016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.31151 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162 °C(lit.); 166-170°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: VO1850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%; 98%
• Grade: technical grade
• Linear Formula: BrC6H3-2-(OH)CO2H

DETAILS

MP Biomedicals - 05211773

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 461814

Packaging
25 g in poly bottle