2-methoxynaphthalene-1-carboxylic acid

• ChemBase ID: 147314
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: COc1ccc2ccccc2c1C(=O)O
• Canonical SMILES: COc1ccc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C12H10O3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: OSTYZAHQVPMQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 2-methoxynaphthalene-1-carboxylic acid
• Synonyms: 2-Methoxynaphthoic acid; 2-Methoxy-1-naphthoic acid; 2-甲氧基萘甲酸; 2-甲氧基-1-萘甲酸

Database IDs

• CAS Number: 947-62-6
• EC Number: 213-429-5
• MDL Number: MFCD00021532
• PubChem SID: 162241504; 24877580
• PubChem CID: 70356

CALCULATED PROPERTIES

• Acid pKa: 3.2769704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25794658
• LogD (pH = 7.4): -0.96824324
• Log P: 2.4626343
• Molar Refractivity: 56.2276 cm^3
• Polarizability: 22.680262 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)

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: 98%
• Linear Formula: CH3OC10H6CO2H

DETAILS

Sigma Aldrich - 528382

Packaging
1, 5 g in glass bottle