methyl 3-bromo-2-hydroxy-5-phenylbenzoate

• ChemBase ID: 113010
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(c(c(cc(c1)c1ccccc1)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cc(c1O)Br)c1ccccc1
• InChI: InChI=1S/C14H11BrO3/c1-18-14(17)11-7-10(8-12(15)13(11)16)9-5-3-2-4-6-9/h2-8,16H,1H3
• InChIKey: NVEYPUXDUGVYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-hydroxy-5-phenylbenzoate
• IUPAC Traditional name: methyl 3-bromo-2-hydroxy-5-phenylbenzoate
• Synonyms: methyl 3-bromo-2-hydroxy-5-phenylbenzoate

Database IDs

• PubChem SID: 162106883
• PubChem CID: 44140113

CALCULATED PROPERTIES

• Acid pKa: 8.327278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7384953
• LogD (pH = 7.4): 4.691063
• Log P: 4.7391353
• Molar Refractivity: 72.8232 cm^3
• Polarizability: 29.010868 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%