1-(4-chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 9560
• Molecular Formular: C14H9ClF3NO3
• Molecular Mass: 331.6743696
• Monoisotopic Mass: 331.02230549
• SMILES: c1c(cc(c(c1)Oc1ccc(c(c1)C)Cl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: Cc1cc(ccc1Cl)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO3/c1-8-6-10(3-4-11(8)15)22-13-5-2-9(14(16,17)18)7-12(13)19(20)21/h2-7H,1H3
• InChIKey: SXUKZUVAUOUEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-(4-Chloro-3-methylphenoxy)-3-nitro-benzotrifluoride; 4-(4-Chloro-3-methylphenoxy)-3-nitrobenzotrifluoride 97%

Database IDs

• CAS Number: 1799-97-9
• MDL Number: MFCD00052259
• PubChem SID: 160972867
• PubChem CID: 245945

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 5.4088316
• LogD (pH = 7.4): 5.4088316
• Log P: 5.4088316
• Molar Refractivity: 75.4432 cm^3
• Polarizability: 27.441204 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 57-59°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false