methyl naphthalene-2-carboxylate

• ChemBase ID: 10007
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: C(=O)(c1cc2c(cccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
• InChIKey: IODOXLXFXNATGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl naphthalene-2-carboxylate
• IUPAC Traditional name: methyl naphthalene-2-carboxylate
• Synonyms: Methyl 2-naphthoate; Methyl 2-naphthoate 97%; Methyl 2-naphthoate; Methyl naphthalene-2-carboxylate; 2-Naphthoic acid methyl ester; 2-萘甲酸甲酯

Database IDs

• CAS Number: 2459-25-8
• MDL Number: MFCD00017345
• Beilstein Number: 2046448
• PubChem SID: 24868451; 160973314
• PubChem CID: 137605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9661996
• LogD (pH = 7.4): 2.9661996
• Log P: 2.9661996
• Molar Refractivity: 54.5335 cm^3
• Polarizability: 22.296444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74°C; 75-77 °C(lit.); 75-79°C
• Boiling Point: 141-143°C/4mm; 290 °C(lit.); 290°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: C10H7CO2CH3

DETAILS

Sigma Aldrich - 449075

Packaging
5 g in glass bottle