methyl 4-cyclopropylbenzoate

• ChemBase ID: 795901
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(C(=O)OC)ccc(cc1)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC1
• InChI: InChI=1S/C11H12O2/c1-13-11(12)10-6-4-9(5-7-10)8-2-3-8/h4-8H,2-3H2,1H3
• InChIKey: AZIWZLOGNAEWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyclopropylbenzoate
• IUPAC Traditional name: methyl 4-cyclopropylbenzoate
• Synonyms: Methyl 4-cyclopropylbenzoate

Database IDs

• CAS Number: 148438-03-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.758006
• LogD (pH = 7.4): 2.758006
• Log P: 2.758006
• Molar Refractivity: 50.4719 cm^3
• Polarizability: 19.461433 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%