methyl 3-methoxynaphthalene-2-carboxylate

• ChemBase ID: 137201
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: COc1cc2ccccc2cc1C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2cc1OC
• InChI: InChI=1S/C13H12O3/c1-15-12-8-10-6-4-3-5-9(10)7-11(12)13(14)16-2/h3-8H,1-2H3
• InChIKey: MPLSAOVNAXJHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxynaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 3-methoxynaphthalene-2-carboxylate
• Synonyms: Methyl 3-methoxy-2-naphthoate; 3-甲氧基-2-萘甲酸甲酯

Database IDs

• CAS Number: 13041-60-6
• MDL Number: MFCD00454253
• PubChem SID: 24877605; 162231466
• PubChem CID: 296952

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: 24.782082 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC10H6CO2CH3