5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 17667
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12c(ccc(c1)C(=O)O)CCCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)
• InChIKey: RSWXAGBBPCRION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: tetralin-β-carboxylic acid
• Synonyms: 5,6,7,8-Tetrahydro-naphthalene-2-carboxylic acid; 1,2,3,4-Tetrahydronaphthalene-6-carboxylic acid; 5,6,7,8-Tetrahydro-2-naphthalenecarboxylic acid; 5,6,7,8-Tetrahydro-2-naphthoic acid; 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid; 1,2,3,4-四氢萘-6-甲酸; 5,6,7,8-四氢-2-萘羧酸; 5,6,7,8-四氢-2-萘甲酸

Database IDs

• CAS Number: 1131-63-1
• EC Number: 214-469-6
• MDL Number: MFCD01861899
• PubChem SID: 160980974; 24885461
• PubChem CID: 70804

CALCULATED PROPERTIES

• Acid pKa: 4.2403436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8025023
• LogD (pH = 7.4): 0.07747845
• Log P: 3.083083
• Molar Refractivity: 50.7964 cm^3
• Polarizability: 19.130928 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 154-158 °C
• Hydrophobicity(logP): 3.457

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 678856

Packaging
5 g in glass bottle