4-formylphenyl naphthalene-1-carboxylate

• ChemBase ID: 26187
• Molecular Formular: C18H12O3
• Molecular Mass: 276.28608
• Monoisotopic Mass: 276.07864424
• SMILES: C(=O)(c1c2c(ccc1)cccc2)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H12O3/c19-12-13-8-10-15(11-9-13)21-18(20)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H
• InChIKey: KLURIIXZCMFZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl naphthalene-1-carboxylate
• IUPAC Traditional name: 4-formylphenyl naphthalene-1-carboxylate
• Synonyms: 4-Formylphenyl 1-naphthoate

Database IDs

• MDL Number: MFCD00581828
• PubChem SID: 160989494
• PubChem CID: 593269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3366604
• LogD (pH = 7.4): 4.3366604
• Log P: 4.3366604
• Molar Refractivity: 80.8951 cm^3
• Polarizability: 31.912912 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