1,4-dibromo-2-(trifluoromethyl)benzene

• ChemBase ID: 8718
• Molecular Formular: C7H3Br2F3
• Molecular Mass: 303.9019296
• Monoisotopic Mass: 301.85535876
• SMILES: FC(F)(F)c1c(Br)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H3Br2F3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: VWKFJAOCLPPQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-dibromo-2-(trifluoromethyl)benzene
• Synonyms: 2,5-Dibromobenzotrifluoride; 2,5-Dibromobenzotrifluoride 98%; 2,5-Dibromobenzotrifluoride; 1,4-Dibromo-2-(trifluoromethyl)benzene; 1,4-Dibromo-2-(trifluoromethyl)benzene; 2,5-二溴三氟甲苯

Database IDs

• CAS Number: 7657-09-2
• EC Number: 231-620-1
• MDL Number: MFCD00013554
• Beilstein Number: 2261093
• PubChem SID: 160972025; 24878452
• PubChem CID: 82108

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3885994
• LogD (pH = 7.4): 4.3885994
• Log P: 4.3885994
• Molar Refractivity: 47.2773 cm^3
• Polarizability: 17.905506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 47-49°C; 47-51°C; 49-51 °C(lit.)
• Boiling Point: 210°C
• Flash Point: >100°C(212°F); >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H3(Br)2CF3

DETAILS

Sigma Aldrich - 540277

Packaging
1, 5 g in glass bottle