1-bromo-3-(trifluoromethyl)benzene

• ChemBase ID: 69537
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: C(c1cc(ccc1)Br)(F)(F)F
• Canonical SMILES: Brc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChIKey: NNMBNYHMJRJUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-α,α,α-trifluorotoluene; 3-Bromobenzotrifluoride; m-BROMOBENZOTRIFLUORIDE; 3-Bromobenzotrifluoride; 1-Bromo-3-(trifluoromethyl)benzene; 3-Bromo-alpha,alpha,alpha-toluene; 3-Bromobenzotrifluoride 98%; 3-(Trifluoromethyl)bromobenzene; 1-溴-3-(三氟甲基)苯; 3-溴-α,α,α-三氟甲苯; 3-溴三氟甲苯

Database IDs

• CAS Number: 401-78-5
• EC Number: 206-932-6
• MDL Number: MFCD00000380
• Beilstein Number: 1449557
• PubChem SID: 162035263; 24891876; 24850048
• PubChem CID: 9817

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6198468
• LogD (pH = 7.4): 3.6198468
• Log P: 3.6198468
• Molar Refractivity: 39.6545 cm^3
• Polarizability: 14.655814 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151-152 °C(lit.); 151-152°C; 154-156°C
• Flash Point: 109.4 °F; 43 °C; 43°C; 59°C(138°F)
• Density: 1.613; 1.613 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; 1.4730; n20/D 1.473; n20/D 1.473(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• RTECS: XS7970000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 36/37/38; R:36/37/38
• Safety Statements: 23-24/25; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335-H303; H226-H319
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: BrC6H4CF3

DETAILS

Sigma Aldrich - B59004

Packaging
100, 250 g in glass bottle