methyl 1H-indene-3-carboxylate

• ChemBase ID: 12197
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C1C=C(c2ccccc12)C(=O)OC
• Canonical SMILES: COC(=O)C1=CCc2c1cccc2
• InChI: InChI=1S/C11H10O2/c1-13-11(12)10-7-6-8-4-2-3-5-9(8)10/h2-5,7H,6H2,1H3
• InChIKey: MLCZDADAEVAQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indene-3-carboxylate
• IUPAC Traditional name: methyl 3H-indene-1-carboxylate
• Synonyms: Methyl 1H-indene-3-carboxylate; 3-(Methoxycarbonyl)-1H-indene

Database IDs

• CAS Number: 39891-79-7
• MDL Number: MFCD04037885
• PubChem SID: 160975504
• PubChem CID: 2760923

CALCULATED PROPERTIES

• Acid pKa: 17.302404
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5720243
• LogD (pH = 7.4): 2.5720243
• Log P: 2.5720243
• Molar Refractivity: 50.8241 cm^3
• Polarizability: 19.391134 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false