3,5-dibromobenzoic acid

• ChemBase ID: 19175
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: c1(cc(cc(c1)C(=O)O)Br)Br
• Canonical SMILES: OC(=O)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: SFTFNJZWZHASAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromobenzoic acid
• IUPAC Traditional name: 3,5-dibromobenzoic acid
• Synonyms: 3,5-Dibromobenzoic acid; 3,5-Dibromobenzoic acid 98%; 3,5-Dibromobenzoic acid; 3,5-二溴苯甲酸

Database IDs

• CAS Number: 618-58-6
• MDL Number: MFCD00051758
• Beilstein Number: 1940691
• PubChem SID: 160982482; 24865752; 24860652
• PubChem CID: 12063

CALCULATED PROPERTIES

• Acid pKa: 3.793719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4600717
• LogD (pH = 7.4): -0.096921824
• Log P: 3.168334
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.738546 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-224°C; 218-220 °C(lit.); 218-222°C; 224-225°C
• Hydrophobicity(logP): 3.743

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG6290000; DG6290010
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: Br2C6H3CO2H

DETAILS

Sigma Aldrich - 411523

Packaging
5 g in glass bottle