naphthalen-2-yl benzoate

• ChemBase ID: 53540
• Molecular Formular: C17H12O2
• Molecular Mass: 248.27598
• Monoisotopic Mass: 248.08372962
• SMILES: C(=O)(Oc1cc2c(cc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H12O2/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
• InChIKey: DWJIJRSTYFPKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl benzoate
• IUPAC Traditional name: 2-naphthalenol, benzoate
• Synonyms: 2-Naphthyl benzoate; β-NAPHTHYL BENZOATE; Naphthalen-2-yl benzoate; Benzoic acid 2-naphthyl ester; 2-Naphthyl benzoate; 2-萘基 苯甲酸酯

Database IDs

• CAS Number: 93-44-7
• EC Number: 202-247-1
• MDL Number: MFCD00014320
• Beilstein Number: 2052424
• Merck Index: 146408
• PubChem SID: 162058303
• PubChem CID: 66734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.624158
• LogD (pH = 7.4): 4.624158
• Log P: 4.624158
• Molar Refractivity: 74.3111 cm^3
• Polarizability: 30.065382 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 98%; 98+%

DETAILS

MP Biomedicals - 05211658

MP Biomedicals Rare Chemical collection