3-formylphenyl benzoate

• ChemBase ID: 26115
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: C(=O)(Oc1cc(C=O)ccc1)c1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-10-11-5-4-8-13(9-11)17-14(16)12-6-2-1-3-7-12/h1-10H
• InChIKey: GLPVHTPQFPBPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl benzoate
• IUPAC Traditional name: 3-formylphenyl benzoate
• Synonyms: 3-Formylphenyl benzoate

Database IDs

• MDL Number: MFCD00763535
• PubChem SID: 160989422
• PubChem CID: 569516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3471835
• LogD (pH = 7.4): 3.3471835
• Log P: 3.3471835
• Molar Refractivity: 64.4449 cm^3
• Polarizability: 24.369349 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false