4-[(2-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 31270
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1ccc(OCc2c(F)cccc2)cc1)O
• Canonical SMILES: Fc1ccccc1COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-13-4-2-1-3-11(13)9-18-12-7-5-10(6-8-12)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: PKWADBDVMROXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(2-fluorophenyl)methoxy]benzoic acid
• Synonyms: 4-[(2-Fluorobenzyl)oxy]benzoic acid; 4-[(2-fluorobenzyl)oxy]benzoic acid; 4-(2-Fluoro-benzyloxy)-benzoic acid

Database IDs

• CAS Number: 405-24-3
• MDL Number: MFCD07398696
• PubChem SID: 160994577
• PubChem CID: 6462846

CALCULATED PROPERTIES

• Acid pKa: 4.35618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1681786
• LogD (pH = 7.4): 0.41894302
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.444017 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H11FO3

DETAILS

Sigma Aldrich - CBR00461

Other Notes
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Legal Information
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