methyl 1-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 150082
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: COC(=O)c1ccc2ccccc2c1O
• Canonical SMILES: COC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3
• InChIKey: HMIBDRSTVGFJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 1-hydroxynaphthalene-2-carboxylate
• Synonyms: Methyl 1-hydroxy-2-naphthoate; methyl 1-hydroxy-2-naphthoate; 甲基-1-羟基-2-萘甲酸盐

Database IDs

• CAS Number: 948-03-8
• EC Number: 213-434-2
• MDL Number: MFCD00043823
• PubChem SID: 162244244; 24878446
• PubChem CID: 70358

CALCULATED PROPERTIES

• Acid pKa: 9.337224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3125715
• LogD (pH = 7.4): 3.3076859
• Log P: 3.3126342
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.866772 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 76-80 °C(lit.)
• Hydrophobicity(logP): 3.509

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: 95%; 98%
• Linear Formula: HOC10H6CO2CH3

DETAILS

Sigma Aldrich - 540188

Packaging
5 g in glass bottle