4-bromobenzoic acid

• ChemBase ID: 70275
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: C(=O)(c1ccc(cc1)Br)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: TUXYZHVUPGXXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzoic acid
• IUPAC Traditional name: 4-bromobenzoic acid; p-bromophenic acid
• Synonyms: 4-Bromobenzoic acid; 4-Bromobenzoic acid 98%; 4-Bromobenzoic acid; 4-Bromobenzoic Acid; p-BROMOBENZOIC ACID; 4-溴苯甲酸

Database IDs

• CAS Number: 586-76-5
• EC Number: 209-581-7
• MDL Number: MFCD00002529
• Beilstein Number: 1906923
• Merck Index: 141408
• PubChem SID: 24849747; 162035998; 24846809
• PubChem CID: 11464

CALCULATED PROPERTIES

• Acid pKa: 4.043145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9314761
• LogD (pH = 7.4): -0.7342209
• Log P: 2.3995814
• Molar Refractivity: 40.937 cm^3
• Polarizability: 15.596894 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254 °C(lit.); 252-258°C; 253-258°C; 254-256 °C
• Density: 1.894

Safety Information

• Storage Condition: 0°C
• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• RTECS: DG4448050
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: ≥99.0% (HPLC); 95+%; 98%; 98+%
• Grade: puriss.
• Linear Formula: BrC6H4CO2H

DETAILS

MP Biomedicals - 02154867

(4-Bromobenzoic Acid) Crystalline

MP Biomedicals - 05205324

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108510

Packaging
25, 100 g in poly bottle