methyl 2-nitro-4-(trifluoromethyl)benzoate

• ChemBase ID: 99801
• Molecular Formular: C9H6F3NO4
• Molecular Mass: 249.1434496
• Monoisotopic Mass: 249.02489234
• SMILES: O=C(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3
• InChIKey: WYTRZKAYPKZGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-nitro-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-nitro-4-(trifluoromethyl)benzoate
• Synonyms: Methyl 2-nitro-4-(trifluoromethyl)benzoate; 2-Nitro-4-(trifluoromethyl)benzoic acid methyl ester; Methyl 2-nitro-4-(trifluoromethyl)benzoate 99+%

Database IDs

• CAS Number: 228418-45-9
• MDL Number: MFCD08282772
• PubChem SID: 162086049
• PubChem CID: 11276727

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: 18.188066 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant