1-bromo-4-chloro-2-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 45178
• Molecular Formular: C7H2BrClF3NO2
• Molecular Mass: 304.4484896
• Monoisotopic Mass: 302.89095265
• SMILES: c1([N+](=O)[O-])cc(c(C(F)(F)F)cc1Br)Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)Br
• InChI: InChI=1S/C7H2BrClF3NO2/c8-4-1-3(7(10,11)12)5(9)2-6(4)13(14)15/h1-2H
• InChIKey: COXWQBVLBUBRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-nitro-5-(trifluoromethyl)benzene
• Synonyms: 1-bromo-4-chloro-2-nitro-5-(trifluoromethyl)benzene; 1-Bromo-4-chloro-2-nitro-5-(trifluoromethyl)-benzene

Database IDs

• MDL Number: MFCD13193080
• PubChem SID: 162049941
• PubChem CID: 23149812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1638756
• LogD (pH = 7.4): 4.1638756
• Log P: 4.1638756
• Molar Refractivity: 51.784 cm^3
• Polarizability: 18.907877 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%