methyl 2-hydroxynaphthalene-1-carboxylate

• ChemBase ID: 77804
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: Oc1c(c2ccccc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C12H10O3/c1-15-12(14)11-9-5-3-2-4-8(9)6-7-10(11)13/h2-7,13H,1H3
• InChIKey: LEENMPKUUNPLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 2-hydroxynaphthalene-1-carboxylate
• Synonyms: Methyl 2-hydroxy-1-naphthoate; Methyl 2-hydroxynaphthalene-1-carboxylate; 2-Hydroxy-1-naphthoic acid methyl ester; Methyl 2-hydroxy-1-naphthoate; Methyl 2-hydroxy-1-naphthoate; 2-羟基-1-萘酸甲酯

Database IDs

• CAS Number: 947-65-9
• MDL Number: MFCD00454146
• PubChem SID: 162042669
• PubChem CID: 598533

CALCULATED PROPERTIES

• Acid pKa: 9.527326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3125937
• LogD (pH = 7.4): 3.3094327
• Log P: 3.3126342
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.866213 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%