methyl 3-nitro-4-(trifluoromethyl)benzoate

• ChemBase ID: 180001
• Molecular Formular: C9H6F3NO4
• Molecular Mass: 249.1434496
• Monoisotopic Mass: 249.02489234
• SMILES: C(=O)(c1cc(c(cc1)C(F)(F)F)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-3-6(9(10,11)12)7(4-5)13(15)16/h2-4H,1H3
• InChIKey: DKARPFALPFVMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-nitro-4-(trifluoromethyl)benzoate
• Synonyms: Methyl 3-nitro-4-trifluoromethylbenzoate

Database IDs

• CAS Number: 126541-81-9
• PubChem SID: 164235911
• PubChem CID: 26343956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7945554
• LogD (pH = 7.4): 2.7945554
• Log P: 2.7945554
• Molar Refractivity: 51.3817 cm^3
• Polarizability: 18.185595 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true