8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 302361
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1cccc2c1CC(CC2)C(=O)O
• Canonical SMILES: COc1cccc2c1CC(CC2)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-11-4-2-3-8-5-6-9(12(13)14)7-10(8)11/h2-4,9H,5-7H2,1H3,(H,13,14)
• InChIKey: VOAFGTBETRJDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 8-Methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid; 8-Methoxy-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid; 8-甲氧基-1,2,3,4-四氢萘-2-甲酸

Database IDs

• CAS Number: 32178-63-5
• EC Number: 000-000-0
• MDL Number: MFCD01075657
• Beilstein Number: 2269890

CALCULATED PROPERTIES

• Acid pKa: 4.2433243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2128012
• LogD (pH = 7.4): -0.5129422
• Log P: 2.4905732
• Molar Refractivity: 56.2433 cm^3
• Polarizability: 21.837313 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%