2-(difluoromethoxy)-4-nitroaniline

• ChemBase ID: 258152
• Molecular Formular: C7H6F2N2O3
• Molecular Mass: 204.1309464
• Monoisotopic Mass: 204.0346485
• SMILES: [N+](=O)(c1cc(OC(F)F)c(cc1)N)[O-]
• Canonical SMILES: FC(Oc1cc(ccc1N)[N+](=O)[O-])F
• InChI: InChI=1S/C7H6F2N2O3/c8-7(9)14-6-3-4(11(12)13)1-2-5(6)10/h1-3,7H,10H2
• InChIKey: HAPKGVHPTPDQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-4-nitroaniline
• IUPAC Traditional name: 2-(difluoromethoxy)-4-nitroaniline
• Synonyms: 2-(difluoromethoxy)-4-nitroaniline

Database IDs

• MDL Number: MFCD00270186
• PubChem SID: 164314062
• PubChem CID: 39870397

CALCULATED PROPERTIES

• Acid pKa: 17.846758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8533863
• LogD (pH = 7.4): 1.8533909
• Log P: 1.853391
• Molar Refractivity: 44.5552 cm^3
• Polarizability: 15.666063 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%