2-(benzyloxy)-5-chlorobenzoic acid

• ChemBase ID: 37312
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(cc(c(cc1)OCc1ccccc1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H11ClO3/c15-11-6-7-13(12(8-11)14(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: ULFLACGIFMTNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-chlorobenzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-chlorobenzoic acid
• Synonyms: 2-(Benzyloxy)-5-chlorobenzoic acid

Database IDs

• MDL Number: MFCD02668668
• PubChem SID: 161000619
• PubChem CID: 3301159

CALCULATED PROPERTIES

• Acid pKa: 3.510726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8203145
• LogD (pH = 7.4): 0.42952076
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.637362 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