6-(acetyloxy)naphthalene-2-carboxylic acid

• ChemBase ID: 302434
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: CC(=O)Oc1ccc2cc(ccc2c1)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16)
• InChIKey: NFTLBCXRDNIJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(acetyloxy)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-(acetyloxy)naphthalene-2-carboxylic acid
• Synonyms: 6-Acetoxy-2-naphthoic acid; 6-乙酰氧基-2-萘甲酸

Database IDs

• CAS Number: 17295-26-0
• EC Number: 000-000-0
• MDL Number: MFCD00059556
• Beilstein Number: 3310348

CALCULATED PROPERTIES

• Acid pKa: 3.9896767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7081709
• LogD (pH = 7.4): -0.9373948
• Log P: 2.2275665
• Molar Refractivity: 60.8968 cm^3
• Polarizability: 24.578594 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-224°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%