7-(acetyloxy)naphthalen-2-yl acetate

• ChemBase ID: 295714
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: CC(=O)Oc1ccc2ccc(cc2c1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)cc(cc2)OC(=O)C
• InChI: InChI=1S/C14H12O4/c1-9(15)17-13-5-3-11-4-6-14(18-10(2)16)8-12(11)7-13/h3-8H,1-2H3
• InChIKey: VRMXWHJBWOVBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)naphthalen-2-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)naphthalen-2-yl acetate
• Synonyms: 2,7-Naphthalenediol diacetate; 2,7-Diacetoxynaphthalene; 2,7-二乙酰氧基萘

Database IDs

• CAS Number: 22472-26-0
• MDL Number: MFCD00036008
• PubChem SID: 180681245
• PubChem CID: 790833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1772444
• LogD (pH = 7.4): 2.1772444
• Log P: 2.1772444
• Molar Refractivity: 64.773 cm^3
• Polarizability: 26.678469 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%