naphthalen-2-yl propanoate

• ChemBase ID: 134217
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: CCC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O2/c1-2-13(14)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
• InChIKey: KVMXEPJRCAPKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl propanoate
• IUPAC Traditional name: naphthalen-2-yl propanoate
• Synonyms: Propionic acid 2-naphthyl ester; 2-Naphthyl propionate

Database IDs

• CAS Number: 13080-43-8
• EC Number: 235-984-2
• MDL Number: MFCD00051170
• PubChem SID: 162228494; 24897426
• PubChem CID: 83118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2705195
• LogD (pH = 7.4): 3.2705195
• Log P: 3.2705195
• Molar Refractivity: 58.2675 cm^3
• Polarizability: 24.147339 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter