2-[(2Z)-2,3-dihydro-1H-inden-2-ylidene]acetic acid

• ChemBase ID: 812860
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C(=C1Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C=C1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H10O2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: QZOQJTCXVPYKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2,3-dihydro-1H-inden-2-ylidene]acetic acid
• IUPAC Traditional name: (2Z)-1,3-dihydroinden-2-ylideneacetic acid
• Synonyms: INDAN-2-YLIDENE-ACETIC ACID

Database IDs

• CAS Number: 885269-67-0

CALCULATED PROPERTIES

• Acid pKa: 4.6856165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4709436
• LogD (pH = 7.4): -0.30691877
• Log P: 2.346443
• Molar Refractivity: 50.5809 cm^3
• Polarizability: 19.06868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%