3-(3-bromophenoxymethyl)benzoic acid

• ChemBase ID: 278207
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: C(=O)(c1cc(COc2cc(Br)ccc2)ccc1)O
• Canonical SMILES: Brc1cccc(c1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-12-5-2-6-13(8-12)18-9-10-3-1-4-11(7-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: AAHNOGQOOXVFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(3-bromophenoxymethyl)benzoic acid
• Synonyms: 3-(3-bromophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD02253716
• PubChem SID: 164334117
• PubChem CID: 4442182

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4749258
• LogD (pH = 7.4): 0.81818545
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.554873 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.575

Product Information

• Purity: 95%