3-bromobenzoic acid

• ChemBase ID: 89749
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: OC(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: VOIZNVUXCQLQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzoic acid
• IUPAC Traditional name: M-bromobenzoic acid
• Synonyms: 3-Bromobenzoic acid; 3-Bromobenzoic acid 99%; 3-Bromobenzoic acid; m-BROMOBENZOIC ACID; 3-Bromobenzoic acid; 3-溴苯甲酸

Database IDs

• CAS Number: 585-76-2
• EC Number: 209-562-3
• MDL Number: MFCD00002487
• Beilstein Number: 2041792
• PubChem SID: 24849739; 24851212; 162076605
• PubChem CID: 11456

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.9347615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8273732
• LogD (pH = 7.4): -0.7957041
• Log P: 2.3995814
• Molar Refractivity: 40.937 cm^3
• Polarizability: 15.597088 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 153-157°C; 155-158 °C; 155-158 °C(lit.); 155-158°C
• Density: 1.948

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥97.0% (HPLC); 98%; 98+%
• Grade: purum
• Linear Formula: BrC6H4CO2H

DETAILS

MP Biomedicals - 02154866

(3-Bromobenzoic acid) Crystalline

Sigma Aldrich - 186295

Packaging
25 g in poly bottle