3-methoxynaphthalene-2-carboxylic acid

• ChemBase ID: 122857
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(cc2c(cc1OC)cccc2)C(=O)O
• Canonical SMILES: COc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: RTBQQRFTCVDODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-methoxynaphthalene-2-carboxylic acid
• Synonyms: 3-Methoxy-2-naphthoic acid; 3-methoxy-2-naphthoic acid; 3-Methoxy-naphthalene-2-carboxylic acid; 3-甲氧基-2-萘甲酸

Database IDs

• CAS Number: 883-62-5
• EC Number: 212-932-7
• MDL Number: MFCD00094168
• PubChem SID: 24877595; 162217210
• PubChem CID: 70161

CALCULATED PROPERTIES

• Acid pKa: 3.6315699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59774023
• LogD (pH = 7.4): -0.86912644
• Log P: 2.4626343
• Molar Refractivity: 56.2276 cm^3
• Polarizability: 22.677187 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136 °C(lit.)
• Hydrophobicity(logP): 2.768

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3OC10H6CO2H

DETAILS

Sigma Aldrich - 528544

Packaging
1 g in glass bottle