1-bromo-2,5-difluoro-4-nitrobenzene

• ChemBase ID: 6573
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)Br)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1Br)F
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
• InChIKey: GJFYMYJYPARISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,5-difluoro-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2,5-difluoro-4-nitrobenzene
• Synonyms: 4-Bromo-2,5-difluoronitrobenzene; 1-Bromo-2,5-difluoro-4-nitrobenzene; 4-Bromo-2,5-difluoronitrobenzene; 1-Bromo-2,5-difluoro-4-nitrobenzene; 1-溴-2,5-二氟-4-硝基苯

Database IDs

• CAS Number: 167415-27-2
• MDL Number: MFCD00042184
• Beilstein Number: 7411347
• PubChem SID: 160969880
• PubChem CID: 2736286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9673865
• LogD (pH = 7.4): 2.9673865
• Log P: 2.9673865
• Molar Refractivity: 40.4341 cm^3
• Polarizability: 15.07599 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 55-57°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%