methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 99902
• Molecular Formular: C10H8F3NO4
• Molecular Mass: 263.1700296
• Monoisotopic Mass: 263.0405424
• SMILES: [N+](=O)(c1cc(ccc1CC(=O)OC)C(F)(F)F)[O-]
• Canonical SMILES: COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C10H8F3NO4/c1-18-9(15)4-6-2-3-7(10(11,12)13)5-8(6)14(16)17/h2-3,5H,4H2,1H3
• InChIKey: WFQOIJIXNFOYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: Methyl 2-nitro-4-(trifluoromethyl)phenylacetate; METHYL (2-NITRO-4-TRIFLUOROMETHYLPHENYL)ACETATE

Database IDs

• CAS Number: 13544-07-5
• MDL Number: MFCD09800854
• PubChem SID: 162086149
• PubChem CID: 83569

CALCULATED PROPERTIES

• Acid pKa: 19.278944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5747209
• LogD (pH = 7.4): 2.5747209
• Log P: 2.5747209
• Molar Refractivity: 54.4289 cm^3
• Polarizability: 19.977457 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%