1-bromo-3-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 93430
• Molecular Formular: C6H4BrF5S
• Molecular Mass: 283.056976
• Monoisotopic Mass: 281.91372423
• SMILES: S(c1cc(ccc1)Br)(F)(F)(F)(F)F
• Canonical SMILES: Brc1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4BrF5S/c7-5-2-1-3-6(4-5)13(8,9,10,11)12/h1-4H
• InChIKey: QRPMKEUTGAXKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-bromo-3-(pentafluoro-λ^6-sulfanyl)benzene
• IUPAC Traditional name: 1-bromo-3-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-bromo-3-(pentafluoro-λ^6-sulfanyl)benzene
• Synonyms: 1-Bromo-3-(pentafluorothio)benzene; 3-Bromophenylsulphur pentafluoride; (3-Bromophenyl)sulfur pentafluoride; 1-bromo-3-(pentafluoro-lambda~6~-sulfanyl)benzene; (3-溴苯基)五氟化硫

Database IDs

• CAS Number: 672-30-0
• MDL Number: MFCD03425927
• PubChem SID: 162080115
• PubChem CID: 2779192

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.721
• LogD (pH = 7.4): 4.721
• Log P: 4.721
• Molar Refractivity: 46.3594 cm^3
• Polarizability: 17.231281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C; 87.8°C
• Density: 1.831; 1.831 g/mL at 25 °C
• Refractive Index: n20/D 1.480
• Hydrophobicity(logP): 4.238

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: 95%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H4BrF5S

DETAILS

Sigma Aldrich - 697664

Packaging
1 g in glass bottle