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3-Fluorophenyl Isothiocyanate - >98.0%(GC), high purity , CAS No.404-72-8

COA

Grade & Purity:

≥98%(GC)

Cas Number: 404-72-8
Molecular Weight: 153.17
Beilstein Registry Number: 2081172
EC Number: 206-967-7
MDL number: MFCD00004804
PubChem CID: 9834

In stock

Item Number

F140592

Grouped product items
SKU	Size	Availability	Price
F140592-5g	5g	3	$39.90
F140592-25g	25g	2	$150.90
F140592-100g	100g	2	$540.90

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Functional group compounds (254) Non heterocyclic fluorine-containing block (1408)

Basic Description

Synonyms	Benzene, 1-fluoro-3-isothiocyanato- \| W-200357 \| STK801393 \| 1-Fluoro-3-isothiocyanatobenzene # \| Isothiocyanic Acid 3-Fluorophenyl Ester \| 1-Fluoro-3-isothiocyanatobenzene \| 1-fluoro-3-isothiocyanato-benzene \| m-Fluorophenyl isothiocyanate \| BRN 2081172
Specifications & Purity	≥98%(GC)
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Fluorobenzenes
Alternative Parents	Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fluorobenzene - Aryl halide - Aryl fluoride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-fluoro-3-isothiocyanatobenzene
INCHI	InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey	HDBACITVPQEAGG-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)F)N=C=S
Isomeric SMILES	C1=CC(=CC(=C1)F)N=C=S
WGK Germany	3
RTECS	NX8750000
Molecular Weight	153.17
Beilstein	2081172
Reaxy-Rn	2081172
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2081172&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
E2428090	Certificate of Analysis	Jun 10, 2025	F140592
C2212275	Certificate of Analysis	Jun 10, 2025	F140592
C2212319	Certificate of Analysis	Jun 10, 2025	F140592
C2212289	Certificate of Analysis	Jun 10, 2025	F140592

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.62
Flash Point(°F)	185°F
Flash Point(°C)	85℃
Boil Point(°C)	227°C
Molecular Weight	153.180 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	153.005 Da
Monoisotopic Mass	153.005 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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