3-formylphenyl 3-methylbenzoate

• ChemBase ID: 26116
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(=O)(c1cc(ccc1)C)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1cccc(c1)C
• InChI: InChI=1S/C15H12O3/c1-11-4-2-6-13(8-11)15(17)18-14-7-3-5-12(9-14)10-16/h2-10H,1H3
• InChIKey: CRDDGPRZCHKMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02904186
• PubChem SID: 160989423
• PubChem CID: 4766644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.860605
• LogD (pH = 7.4): 3.860605
• Log P: 3.860605
• Molar Refractivity: 69.4861 cm^3
• Polarizability: 26.133892 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