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

• ChemBase ID: 150911
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1ccc2c(c1)CCC(C2)C(=O)O
• 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/h1-4,10H,5-7H2,(H,12,13)
• InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: tetralin-β-carboxylic acid
• Synonyms: Tetralin-2-carboxylic acid; 1,2,3,4-Tetrahydro-2-naphthoic acid; 1,2,3,4-Tetrahydro-2-naphthoic acid; 四氢萘-2-甲酸; 1,2,3,4-四氢-2-萘甲酸

Database IDs

• CAS Number: 53440-12-3
• EC Number: 258-553-0
• MDL Number: MFCD00001741
• Beilstein Number: 2050435
• PubChem SID: 24850761; 24888902; 162245071
• PubChem CID: 101370

CALCULATED PROPERTIES

• Acid pKa: 4.5854645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6848663
• LogD (pH = 7.4): -0.09039469
• Log P: 2.6482446
• Molar Refractivity: 49.7801 cm^3
• Polarizability: 19.311228 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C; 93-96 °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: ≥98.0% (T); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 178683

Packaging
1, 5 g in glass bottle