4-(benzyloxy)-2-fluorobenzoic acid

• ChemBase ID: 296644
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: c1ccc(cc1)COc1ccc(c(c1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)OCc1ccccc1
• InChI: InChI=1S/C14H11FO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: HWQRXVRKZFDKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-2-fluorobenzoic acid
• Synonyms: 4-Benzyloxy-2-fluorobenzoic acid; 4-苄氧基-2-氟苯甲酸

Database IDs

• CAS Number: 114045-96-4
• MDL Number: MFCD12407082
• PubChem SID: 180682175
• PubChem CID: 22314502

CALCULATED PROPERTIES

• Acid pKa: 3.605212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4500027
• LogD (pH = 7.4): -8.811691E-4
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.446 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%