methyl 2,3-dihydro-1H-indene-1-carboxylate

• ChemBase ID: 269531
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(c2c(CC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C11H12O2/c1-13-11(12)10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
• InChIKey: JQCVEFYPCNDKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-indene-1-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1H-indene-1-carboxylate
• Synonyms: methyl 2,3-dihydro-1H-indene-1-carboxylate

Database IDs

• CAS Number: 26452-96-0
• MDL Number: MFCD00967003
• PubChem SID: 164325441
• PubChem CID: 3839612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.34957
• LogD (pH = 7.4): 2.34957
• Log P: 2.34957
• Molar Refractivity: 49.9482 cm^3
• Polarizability: 19.56408 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%; 98%