7-phenyltricyclo[4.1.0.0^{2,7}]heptane-1-carboxylic acid

• ChemBase ID: 12566
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: C12(C3(C1CCCC23)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C12C3C2(C1CCC3)c1ccccc1
• InChI: InChI=1S/C14H14O2/c15-12(16)14-10-7-4-8-11(14)13(10,14)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)
• InChIKey: SZNPNJRDELWFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyltricyclo[4.1.0.0^{2,7}]heptane-1-carboxylic acid
• IUPAC Traditional name: 7-phenyltricyclo[4.1.0.0^{2,7}]heptane-1-carboxylic acid
• Synonyms: 7-Phenyl-tricyclo[4.1.0.0*2,7*]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08276217
• PubChem SID: 160975873
• PubChem CID: 2894797

CALCULATED PROPERTIES

• Acid pKa: 4.4243255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.370739
• LogD (pH = 7.4): -0.38921002
• Log P: 2.4799213
• Molar Refractivity: 59.1554 cm^3
• Polarizability: 23.380833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false