4-Bromo-3-fluorophenylisothiocyanate

CAT: 0127-PC503016-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC503016-01Size:1 g

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CAS Number

362690-56-0

MDL Number

MFCD03093814

Purity

=95%

Smiles

Fc1cc(ccc1Br)N=C=S

Chemical Information

4-Bromo-3-fluorophenylisothiocyanate

CAS Number	362690-56-0
PubChem CID	2757004
IUPAC Name	1-bromo-2-fluoro-4-isothiocyanatobenzene
Molecular Formula	C7H3BrFNS
Molecular Weight	232.07
XLogP	4.1
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	181

SMILES

C1=CC(=C(C=C1N=C=S)F)Br

InChI

InChI=1S/C7H3BrFNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

InChIKey

MKIPLYFZXZBXGO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 362690-56-0

CID: 2757004

Formula: C7H3BrFNS

MW: 232.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.07
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	230.91536
Monoisotopic Mass	230.91536
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC503009-01	3-Bromo-4-fluorophenylisothiocyanate
PC503014-01	4-Bromo-2-fluorophenylisothiocyanate
PC503011-01	3-Bromo-5-fluorophenylisothiocyanate
PC503005-01	3-Bromo-2-fluorophenylisothiocyanate
PC502994-01	2-Bromo-3-fluorophenylisothiocyanate
PC503018-01	5-Bromo-2-fluorophenylisothiocyanate
PC503002-01	2-Bromo-6-fluorophenylisothiocyanate
PC106544	1-Bromo-3- (4-bromo-3,3,4,4-tetrafluorobutoxy) benzene
PC106558	1-Bromo-4- (4-bromo-3,3,4,4-tetrafluorobutoxy) benzene
PC107581	4-Bromo-3,3,4,4-tetrafluorobutoxybenzene

Catalog	Name
FB82918	4-Bromo-2-fluorophenylisothiocyanate
PPA36400	2-Bromo-3-fluorophenylisothiocyanate
sc-336347	4-Bromo-2-cyano-3-fluorophenylisothiocyanate
sc-323042A	4-Chloro-3-fluorophenylisothiocyanate
sc-322951	4-Bromo-2-chloro-6-fluorophenylisothiocyanate
sc-336392	4-Chloro-2-cyano-3-fluorophenylisothiocyanate
sc-323034	4-Chloro-2,6-dibromo-3-fluorophenylisothiocyanate
sc-322430	3-Chloro-2-fluorophenylisothiocyanate
sc-323445	5-Chloro-2-fluorophenylisothiocyanate
sc-321698	2-Chloro-6-fluorophenylisothiocyanate