4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate

CAS

206559-46-8

Catalog Number

ACM206559468

Category

Bromine Series

Molecular Weight

282.08

Molecular Formula

C₈H₃BrF₃NS

MSDS COA Spec Sheet

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Specification

Synonyms

4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene;4-BROMO-2-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE;4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate 97%;4-Bromo-2-(trifluoromethyl)phenylisothiocyanate97%

IUPAC Name

4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

Canonical SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)N=C=S

InChI Key

GWLIKBAQYRDIID-UHFFFAOYSA-N

Boiling Point

130ºC 7mm

Flash Point

129-130°C/7mm

Density

1,67 g/cm³

Exact Mass

280.91200

Hazard Statements

Xi,T

H-Bond Acceptor

H-Bond Donor

Packing Group

III

Safety Description

S26-S36/37/39

What is the molecular formula of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The molecular formula of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is C8H3BrF3NS.

What is the molecular weight of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The molecular weight of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is 282.08 g/mol.

What is the IUPAC name of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The IUPAC name of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene.

What is the InChI of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The InChI of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H.

What is the InChIKey of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The InChIKey of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is GWLIKBAQYRDIID-UHFFFAOYSA-N.

How many hydrogen bond donor counts are there in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

There are 0 hydrogen bond donor counts in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate.

How many hydrogen bond acceptor counts are there in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

There are 5 hydrogen bond acceptor counts in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate.

What is the topological polar surface area of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

The topological polar surface area of 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is 44.4Å².

How many rotatable bond counts are there in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate?

There is 1 rotatable bond count in 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate.

Is 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate considered as a canonical compound?

Yes, 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate is considered as a canonical compound.