3-Fluorophenyl isothiocyanate

CAT: 0127-PC10393-01Size: 10 gDry Ice: NoHazardous: No

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CAT#:0127-PC10393-01Size:10 g

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CAS Number

404-72-8

Synonyms

1-Fluoro-3-isothiocyanatobenzene

MDL Number

MFCD00004804

Purity

=95%

Smiles

Fc1cccc(c1)N=C=S

Storage Conditions

Store at 2-8°C

Chemical Information

3-Fluorophenyl isothiocyanate

CAS Number	404-72-8
PubChem CID	9834
IUPAC Name	1-fluoro-3-isothiocyanatobenzene
Molecular Formula	C7H4FNS
Molecular Weight	153.18
XLogP	3.5
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	154

SMILES

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

InChI

InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

HDBACITVPQEAGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 404-72-8

CID: 9834

Formula: C7H4FNS

MW: 153.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	153.18
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	153.00484847
Monoisotopic Mass	153.00484847
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154
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
PC32704-01	4-Fluorophenyl isothiocyanate
PC1886M-01	3-Chloro-4-fluorophenyl isothiocyanate
PC32287-01	2-Fluorophenyl isothiocyanate
PC32286-01	2-Bromo-5-fluorophenyl isothiocyanate
PC9564	5-Chloro-2-fluorophenyl isothiocyanate
PC9026-01	2-Bromo-4-fluorophenyl isothiocyanate
PC57023-01	2-Chloro-6-fluorophenyl isothiocyanate
PC8745-01	2,4-Dibromo-6-fluorophenyl isothiocyanate
OR1021538	3-Morpholinopropyl isothiocyanate
OR1021494	3-Ethoxycarbonylphenyl isothiocyanate

Catalog	Name
F1680-01	3-FLUOROPHENYL ISOTHIOCYANATE
F04180-01	3-Fluorophenyl Isothiocyanate 7%
278006-01	4-Fluorophenyl isothiocyanate
sc-230349	2-Fluorophenyl isothiocyanate
sc-322402A	3-Bromo-4-fluorophenyl isothiocyanate
sc-322978	4-Bromo-3-fluorophenyl isothiocyanate
sc-266578	3-Chloro-4-fluorophenyl isothiocyanate
sc-322664	3,4-Dibromo-6-fluorophenyl isothiocyanate
F04190-01	4-Fluorophenyl isothiocyanate 97%
sc-336357	4-Bromo-3-chloro-2-fluorophenyl isothiocyanate