2-(3-formylphenoxymethyl)benzoic acid

• ChemBase ID: 272619
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1c(COc2cc(C=O)ccc2)cccc1)O
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O4/c16-9-11-4-3-6-13(8-11)19-10-12-5-1-2-7-14(12)15(17)18/h1-9H,10H2,(H,17,18)
• InChIKey: XYWDRAMPZDRXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 2-(3-formylphenoxymethyl)benzoic acid
• Synonyms: 2-(3-formylphenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD12469724
• PubChem SID: 164328529
• PubChem CID: 43473209

CALCULATED PROPERTIES

• Acid pKa: 3.7121725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1230865
• LogD (pH = 7.4): -0.39039534
• Log P: 2.910133
• Molar Refractivity: 70.974 cm^3
• Polarizability: 26.659245 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%