2,5-Difluorophenyl isothiocyanate - CAS 206559-57-1

Catalog:	BB016139
Product Name:	2,5-Difluorophenyl isothiocyanate
CAS:	206559-57-1
Synonyms:	1,4-difluoro-2-isothiocyanatobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1,4-difluoro-2-isothiocyanatobenzene
Description:	2,5-Difluorophenyl isothiocyanate (CAS# 206559-57-1) is a useful research chemical.
Molecular Weight:	171.17
Molecular Formula:	C7H3F2NS
Canonical SMILES:	C1=CC(=C(C=C1F)N=C=S)F
InChI:	InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChI Key:	QVIDXDRFMDPVLA-UHFFFAOYSA-N
Boiling Point:	205 °C
Purity:	95 %
Density:	1.338 g/mL at 25 °C (lit.)
Appearance:	Colorless toyellow liquid
MDL:	MFCD00041046
LogP:	2.69910

Publication Number	Title	Priority Date
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
WO-2020161257-A1	3-amino-2-[2-(acylamino)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one as csnk1 inhibitors	20190207
CN-109414424-A	The application of isosulfocyanate compound	20160422
EP-3446689-A1	Use of isothiocyanate compounds	20160422

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Related Functional Groups

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Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
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[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[5310-68-9]
4-Chlorophenylsulphur pentafluoride

GHS Hazard Statement:	H302 (11.63%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.99542660
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.99542660
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5