1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 6436
• Molecular Formular: C13H7BrF3NO3
• Molecular Mass: 362.0987896
• Monoisotopic Mass: 360.95613975
• SMILES: O(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1c(cccc1)Br
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Oc1ccccc1Br)C(F)(F)F
• InChI: InChI=1S/C13H7BrF3NO3/c14-9-3-1-2-4-11(9)21-12-6-5-8(13(15,16)17)7-10(12)18(19)20/h1-7H
• InChIKey: MEJCOJYNRIVQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-2'-nitro-4'-(trifluoromethyl)diphenyl ether; 1-(2-Bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene; 4-(2-Bromophenoxy)-3-nitrobenzotrifluoride; 2-(2-Bromophenoxy)-5-(trifluoromethyl)nitrobenzene; 2'-Bromo-2-nitro-4-(trifluoromethyl)diphenyl ether 97%

Database IDs

• CAS Number: 2069-14-9
• MDL Number: MFCD00069136
• PubChem SID: 160969743
• PubChem CID: 2782262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.060118
• LogD (pH = 7.4): 5.060118
• Log P: 5.060118
• Molar Refractivity: 73.22 cm^3
• Polarizability: 26.829634 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-62°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%