2-methyl-3-phenylcycloprop-2-ene-1-carboxylic acid

• ChemBase ID: 143894
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CC1=C(C1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1C(=C1c1ccccc1)C
• InChI: InChI=1S/C11H10O2/c1-7-9(10(7)11(12)13)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,12,13)
• InChIKey: UDSNAKLSPHPDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylcycloprop-2-ene-1-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-phenylcycloprop-2-ene-1-carboxylic acid
• Synonyms: 2-Methyl-3-phenyl-2-cyclopropene-1-carboxylic acid; 2-methyl-3-phenyl-2-cyclopropene-1-carboxylic acid

Database IDs

• CAS Number: 18826-56-7
• MDL Number: MFCD00461251
• PubChem SID: 162238111
• PubChem CID: 5020077

CALCULATED PROPERTIES

• Acid pKa: 4.3680563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79265696
• LogD (pH = 7.4): -0.9586311
• Log P: 1.9537888
• Molar Refractivity: 49.8185 cm^3
• Polarizability: 19.144361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - CBR00020

Other Notes
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Legal Information
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