5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol

• ChemBase ID: 34482
• Molecular Formular: C13H7ClF3NO4
• Molecular Mass: 333.6471896
• Monoisotopic Mass: 333.00157005
• SMILES: c1(cc(c(cc1)Cl)Oc1cc(c(cc1)[N+](=O)[O-])O)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1Oc1ccc(c(c1)O)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NO4/c14-9-3-1-7(13(15,16)17)5-12(9)22-8-2-4-10(18(20)21)11(19)6-8/h1-6,19H
• InChIKey: LAQHVVDEDALXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol
• IUPAC Traditional name: 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol
• Synonyms: 5-[2-Chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol

Database IDs

• MDL Number: MFCD01309150
• PubChem SID: 160997789
• PubChem CID: 619791

CALCULATED PROPERTIES

• Acid pKa: 5.9481354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.461027
• LogD (pH = 7.4): 3.2335005
• Log P: 4.591845
• Molar Refractivity: 72.3829 cm^3
• Polarizability: 26.443604 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false