1-(6-methoxynaphthalen-2-yl)ethan-1-one

• ChemBase ID: 68763
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1c(ccc2cc(ccc12)OC)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C
• InChI: InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3
• InChIKey: GGWCZBGAIGGTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)ethanone
• Synonyms: 6-Acetyl-2-methoxynaphthalene; 6-Methoxy-2-acetylnaphthalene; 6-Methoxy-2-naphthyl Methyl Ketone; Naproxen Impurity L; 6'-Methoxy-2'-acetonaphthone (Naproxen Impurity L); 6-Methoxy-2'-acetonaphthone; 2-Acetyl-6-methoxynaphthalene; 1-(6-methoxy-2-naphthyl)ethan-1-one; 1-(6-Methoxy-2-naphthalenyl)ethanone; 2-Acetyl-6-methoxynaphthalene; NSC 105564; 6′-Methoxy-2′-acetonaphthone; 2-Acetyl-6-methoxynaphthalene; 1-(6-Methoxynaphth-2-yl)ethan-1-one; 2-乙酰基-6-甲氧基萘; 6′-甲氧基-2′-萘乙酮

Database IDs

• CAS Number: 3900-45-6
• EC Number: 223-453-8
• MDL Number: MFCD00021643
• Beilstein Number: 1871098
• PubChem SID: 162034493; 24864781
• PubChem CID: 77506

CALCULATED PROPERTIES

• Acid pKa: 16.026457
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3626988
• LogD (pH = 7.4): 2.3626988
• Log P: 2.3626988
• Molar Refractivity: 59.3742 cm^3
• Polarizability: 24.132519 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 100-102°C; 107-109 °C(lit.); 107-109°C; 107-109°C
• Boiling Point: 155-160°C/0.4mm; 155-160°C/0.4mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38
• Safety Statements: 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3OC10H6COCH3

DETAILS

Sigma Aldrich - 399019

Packaging
5 g in glass bottle

Toronto Research Chemicals - M260805

Naproxen impurity L.

REFERENCES

• Boynton, C., et al.: J. Clin. Pharmacol., 28, 512 (1988)
• Li, J., et al.: J. Med. Chem., 39, 1846 (1988)
• Monser, L., et al.: J. Pharm. Biomed. Anal., 27, 851 (1988)