2-methylnaphthalene-1-carboxylic acid

• ChemBase ID: 140243
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: Cc1ccc2ccccc2c1C(=O)O
• Canonical SMILES: OC(=O)c1c(C)ccc2c1cccc2
• InChI: InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: ZSPDYGICHBLYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 2-methylnaphthalene-1-carboxylic acid
• Synonyms: 2-Methylnaphthalene-1-carboxylic acid; 2-Methyl-1-naphthoic acid; 2-甲基萘-1-羧酸; 2-甲基-1-萘甲酸

Database IDs

• CAS Number: 1575-96-8
• EC Number: 216-405-2
• MDL Number: MFCD00089618
• PubChem SID: 24880193; 162234487
• PubChem CID: 74091

CALCULATED PROPERTIES

• Acid pKa: 3.5156333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.157087
• LogD (pH = 7.4): -0.23693065
• Log P: 3.1337268
• Molar Refractivity: 54.8056 cm^3
• Polarizability: 21.952654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3C10H6CO2H

DETAILS

Sigma Aldrich - 564656

Packaging
5 g in glass bottle