2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 75082
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: OC(=O)C1Cc2ccccc2C1
• Canonical SMILES: OC(=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C10H10O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: XUDCMQBOWOLYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indene-2-carboxylic acid
• Synonyms: Indan-2-carboxylic acid; 2-Carboxyindane; Indane-2-carboxylic acid; 2-茚羧酸

Database IDs

• CAS Number: 25177-85-9
• MDL Number: MFCD00085095
• PubChem SID: 162040000; 24881591
• PubChem CID: 575777

CALCULATED PROPERTIES

• Acid pKa: 4.495975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1599157
• LogD (pH = 7.4): -0.6085575
• Log P: 2.203676
• Molar Refractivity: 45.1791 cm^3
• Polarizability: 17.470568 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.); 128-132°C

Safety Information

• Storage Warning: Irritant
• 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: 97%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 595551

Packaging
1, 5 g in glass bottle