1-bromo-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 7921
• Molecular Formular: C7H4BrF3S
• Molecular Mass: 257.0708696
• Monoisotopic Mass: 255.91691779
• SMILES: S(C(F)(F)F)c1ccc(cc1)Br
• Canonical SMILES: FC(Sc1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C7H4BrF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: CQQBVMXLTBXNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-(Trifluoromethylthio)bromobenzene; 4-(Trifluoromethylthio)bromobenzene; 4-[(Trifluoromethyl)thio]bromobenzene; 1-Bromo-4-[(trifluoromethyl)thio]benzene; 4-Bromophenyl trifluoromethyl sulphide 97%; 4-Bromophenyl trifluoromethyl sulfide; 4-Bromophenyl trifluoromethyl sulfide; 4-(Trifluoromethylthio)bromobenzene; 1-Bromo-4-(trifluoromethylthio)benzene; 1-溴-4-(三氟甲基硫代)苯

Database IDs

• CAS Number: 333-47-1
• EC Number: 000-000-0
• MDL Number: MFCD00040840
• Beilstein Number: 2361926
• PubChem SID: 160971228; 24879470
• PubChem CID: 736413

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.710725
• LogD (pH = 7.4): 4.710725
• Log P: 4.710725
• Molar Refractivity: 46.6663 cm^3
• Polarizability: 17.666378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200 °C(lit.); 199-200°C; 81°C/15mm
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.71; 1.710; 1.710 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; 1.5172; n20/D 1.5130(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: C6H4BrSCF3

DETAILS

Sigma Aldrich - 555495

Packaging
1 g in glass bottle