1-Bromo-4-(pentafluorosulfanyl)benzene

• CAS: 774-93-6
• Catalog Number: ACM774936
• Category: Other Products
• Molecular Weight: 283.06g/mol
• Molecular Formula: C6H4BrF5S
• Synonyms: 4-BROMOPHENYL-PENTAFLUOROSULFUR;4-BROMOPHENYLSULFUR PENTAFLUORIDE;4-BROMOPHENYLSULPHUR PENTAFLUORIDE;1-BROMO-4-(PENTAFLUOROSULFANYL)BENZENE;1-BROMO-4-(PENTAFLUOROTHIO)BENZENE;4-Pentafluorosulfur bromobenzene;1-Bromo-4-(pentafluorothio)benzene, 1-Bromo-4-(pentafluorosulphanyl)benzene;4-BroMophenylsulfur pentafluoride, 95+%
• IUPAC Name: (4-bromophenyl)-pentafluoro-ж╦6-sulfane
• Canonical SMILES: C1=CC(=CC=C1S(F)(F)(F)(F)F)Br
• InChI: InChI=1S/C6H4BrF5S/c7-5-1-3-6(4-2-5)13(8,9,10,11)12/h1-4H
• InChI Key: RECCABBXFXGELM-UHFFFAOYSA-N
• Complexity: 200
• Covalently-Bonded Unit Count: 1
• Exact Mass: 281.91372g/mol
• Formal Charge: 0
• Hazard Statements: Xi
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Heavy Atom Count: 13
• Monoisotopic Mass: 281.91372g/mol
• Rotatable Bond Count: 0
• Supplemental Hazard Statements: H227-H302-H315-H319
• Symbol: GHS07
• XLogP3: 5.9

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C6H4BrF5S.

What is the molecular weight of the compound?

The molecular weight of the compound is 283.06 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (4-bromophenyl)-pentafluoro-λ6-sulfane.

What is the InChIKey of the compound?

The InChIKey of the compound is RECCABBXFXGELM-UHFFFAOYSA-N.

How many hydrogen bond acceptor counts are there in the compound?

There are 5 hydrogen bond acceptor counts in the compound.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 5.9.

What is the exact mass of the compound?

The exact mass of the compound is 281.91372 g/mol.

How many rotatable bond counts are there in the compound?

There are 0 rotatable bond counts in the compound.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 1.2.

Synthetic Use

Upstream Synthesis Route 1

• 2993-24-0

• 774-93-6

Reference: [1]Journal of Fluorine Chemistry,2007,vol. 128,p. 1449 - 1453

Upstream Synthesis Route 2

• 5335-84-2

• 774-93-6

Reference: [1]Current Patent Assignee: AIR PRODUCTS & CHEMICALS INC - EP1484318, 2004, A1
Location in patent: Page 13; 14