2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 11763
• Molecular Formular: C7H2BrF5
• Molecular Mass: 260.986796
• Monoisotopic Mass: 259.92600316
• SMILES: c1c(cc(c(c1F)Br)F)C(F)(F)F
• Canonical SMILES: Brc1c(F)cc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H2BrF5/c8-6-4(9)1-3(2-5(6)10)7(11,12)13/h1-2H
• InChIKey: MJDJSTBBLBVDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene
• Synonyms: 2,6-Difluoro-4-(trifluoromethyl)bromobenzene; 2-Bromo-1,3-difluoro-5-(trifluoromethyl)benzene; 4-Bromo-alpha,alpha,alpha,3,5-pentafluorotoluene; 4-Bromo-3,5-difluorobenzotrifluoride 97%

Database IDs

• CAS Number: 499238-36-7
• MDL Number: MFCD03093034
• PubChem SID: 160975070
• PubChem CID: 2778983

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9052508
• LogD (pH = 7.4): 3.9052508
• Log P: 3.9052508
• Molar Refractivity: 40.0873 cm^3
• Polarizability: 14.680275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.740

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%