methyl 1-methoxynaphthalene-2-carboxylate

• ChemBase ID: 150150
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: COc1c2ccccc2ccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1OC)cccc2
• InChI: InChI=1S/C13H12O3/c1-15-12-10-6-4-3-5-9(10)7-8-11(12)13(14)16-2/h3-8H,1-2H3
• InChIKey: IKYRLYKWULPUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methoxynaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 1-methoxynaphthalene-2-carboxylate
• Synonyms: Methyl 1-methoxy-2-naphthoate; 1-甲氧基-2-萘酸甲酯

Database IDs

• CAS Number: 6039-59-4
• MDL Number: MFCD00666466
• PubChem SID: 24877650; 162244311
• PubChem CID: 4640332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8085282
• LogD (pH = 7.4): 2.8085282
• Log P: 2.8085282
• Molar Refractivity: 60.9967 cm^3
• Polarizability: 24.78583 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 320 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.603(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC10H6CO2CH3

DETAILS

Sigma Aldrich - 529125

Packaging
5 g in glass bottle