methyl 2-methoxynaphthalene-1-carboxylate

• ChemBase ID: 146805
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: COc1ccc2ccccc2c1C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C13H12O3/c1-15-11-8-7-9-5-3-4-6-10(9)12(11)13(14)16-2/h3-8H,1-2H3
• InChIKey: BDXGQHHFVPQVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 2-methoxynaphthalene-1-carboxylate
• Synonyms: Methyl 2-methoxynaphthoate; Methyl 2-methoxy-1-naphthoate; 甲基 2-甲氧基萘甲酸酯; 2-甲氧基-1-萘甲酸甲酯

Database IDs

• CAS Number: 13343-92-5
• MDL Number: MFCD02683513
• PubChem SID: 24877594; 162240997
• PubChem CID: 604022

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: 24.785185 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.)
• Boiling Point: 120-121 °C/0.05 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3OC10H6CO2CH3

DETAILS

Sigma Aldrich - 528536

Packaging
10 g in glass bottle