2-(2,3-dihydro-1H-inden-2-yl)acetic acid

• ChemBase ID: 88754
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: OC(=O)CC1Cc2ccccc2C1
• Canonical SMILES: OC(=O)CC1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H12O2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h1-4,8H,5-7H2,(H,12,13)
• InChIKey: TULDPXYHBFBRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-2-yl)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1H-inden-2-ylacetic acid
• Synonyms: 2,3-Dihydro-1H-inden-2-ylacetic acid; Indan-2-ylacetic acid 98%; 2-Indanylacetic acid; 2-茚满基乙酸

Database IDs

• CAS Number: 37868-26-1
• MDL Number: MFCD00082653
• Beilstein Number: 2616409
• PubChem SID: 162075663
• PubChem CID: 5174955

CALCULATED PROPERTIES

• Acid pKa: 4.6351295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4727768
• LogD (pH = 7.4): -0.30442977
• Log P: 2.3922772
• Molar Refractivity: 49.7542 cm^3
• Polarizability: 19.311258 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 91-93°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• 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: 99%