methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

• ChemBase ID: 290450
• Molecular Formular: C12H10F3NO4
• Molecular Mass: 289.2073096
• Monoisotopic Mass: 289.05619247
• SMILES: O=C(C1(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)OC
• Canonical SMILES: COC(=O)C1(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H10F3NO4/c1-20-10(17)11(4-5-11)8-3-2-7(12(13,14)15)6-9(8)16(18)19/h2-3,6H,4-5H2,1H3
• InChIKey: NYRGRYMFQGVYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
• Synonyms: Methyl 1-(2-nitro-4-(trifluoromethyl)phenyl)cyclopropanecarboxylate

Database IDs

• CAS Number: 951885-67-9
• PubChem SID: 180675981
• PubChem CID: 46738657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2099955
• LogD (pH = 7.4): 3.2099955
• Log P: 3.2099955
• Molar Refractivity: 61.7022 cm^3
• Polarizability: 22.863604 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%