(4-bromophenyl)methyl 2-hydroxybenzoate

• ChemBase ID: 269451
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(C(=O)OCc2ccc(Br)cc2)c(O)cccc1
• Canonical SMILES: Brc1ccc(cc1)COC(=O)c1ccccc1O
• InChI: InChI=1S/C14H11BrO3/c15-11-7-5-10(6-8-11)9-18-14(17)12-3-1-2-4-13(12)16/h1-8,16H,9H2
• InChIKey: CFRXPMSUVFUNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methyl 2-hydroxybenzoate
• IUPAC Traditional name: (4-bromophenyl)methyl 2-hydroxybenzoate
• Synonyms: (4-bromophenyl)methyl 2-hydroxybenzoate

Database IDs

• MDL Number: MFCD06331064
• PubChem SID: 164325361
• PubChem CID: 2410528

CALCULATED PROPERTIES

• Acid pKa: 9.715459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.816357
• LogD (pH = 7.4): 4.814304
• Log P: 4.8163834
• Molar Refractivity: 72.2996 cm^3
• Polarizability: 27.727352 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 5.026

Product Information

• Purity: 95%