2-(benzyloxy)-5-bromobenzoic acid

• ChemBase ID: 37209
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(cc(c(cc1)OCc1ccccc1)C(=O)O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H11BrO3/c15-11-6-7-13(12(8-11)14(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: VIQAXGLEBKDMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-bromobenzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-bromobenzoic acid
• Synonyms: 2-(Benzyloxy)-5-bromobenzoic acid; 2-Benzyloxy-5-bromo-benzoic acid

Database IDs

• CAS Number: 62176-31-2
• MDL Number: MFCD04612889
• PubChem SID: 161000516
• PubChem CID: 2461357

CALCULATED PROPERTIES

• Acid pKa: 3.5541284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0268033
• LogD (pH = 7.4): 0.6078804
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.55735 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 327 - 329°C
• Hydrophobicity(logP): 4.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%