4-(4-bromophenoxy)benzoic acid

• ChemBase ID: 140798
• Molecular Formular: C13H9BrO3
• Molecular Mass: 293.11276
• Monoisotopic Mass: 291.97350615
• SMILES: c1cc(ccc1C(=O)O)Oc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9BrO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: GQZGWHFUVISZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-bromophenoxy)benzoic acid
• Synonyms: 4-(4-Bromophenoxy)benzoic acid; 4-(4-溴苯氧基)苯甲酸

Database IDs

• CAS Number: 21120-68-3
• MDL Number: MFCD01244945
• PubChem SID: 162235038; 24884429
• PubChem CID: 4205865

CALCULATED PROPERTIES

• Acid pKa: 4.298809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6742103
• LogD (pH = 7.4): 0.93600804
• Log P: 3.8998685
• Molar Refractivity: 67.1778 cm^3
• Polarizability: 25.79193 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43-50/53
• Safety Statements: 26-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659495

Packaging
1, 5 g in glass bottle