methyl 3-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 102526
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: COC(=O)c1c(O)cc2ccccc2c1
• Canonical SMILES: COC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C12H10O3/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3
• InChIKey: YVVBECLPRBAATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxynaphthalene-2-carboxylate
• Synonyms: METHYL β-HYDROXYNAPHTHOATE; Methyl 3-hydroxy-2-naphthoate; 3-HYDROXY-2-NAPHTHOIC ACID METHYL ESTER; 3-Hydroxy-2-naphthoic acid methyl ester; 3-羟基-2-萘甲酸甲酯; 3-羟基-2-萘酸甲酯

Database IDs

• CAS Number: 883-99-8
• EC Number: 212-936-9
• MDL Number: MFCD00004099
• Beilstein Number: 1074526
• PubChem SID: 162088451; 24879611; 24850192
• PubChem CID: 70163

CALCULATED PROPERTIES

• Acid pKa: 9.490215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3125901
• LogD (pH = 7.4): 3.3091486
• Log P: 3.3126342
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.863125 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C; 72-74°C; 73-75 °C(lit.)
• Boiling Point: 205-207 °C(lit.); 205-207°C/160mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98+%
• Grade: purum
• Linear Formula: HOC10H6CO2CH3

DETAILS

MP Biomedicals - 05221185

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167045

Packaging
5 g in glass bottle