3-Cyanophenyl isothiocyanate - CAS 3125-78-8

Catalog:	BB020849
Product Name:	3-Cyanophenyl isothiocyanate
CAS:	3125-78-8
Synonyms:	3-isothiocyanatobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-isothiocyanatobenzonitrile
Description:	3-Cyanophenyl isothiocyanate (CAS# 3125-78-8) is a useful research chemical.
Molecular Weight:	160.20
Molecular Formula:	C8H4N2S
Canonical SMILES:	C1=CC(=CC(=C1)N=C=S)C#N
InChI:	InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChI Key:	UXCYPHCFQAFVFH-UHFFFAOYSA-N
Boiling Point:	303.1 °C at 760 mmHg
Melting Point:	64-66 °C
Purity:	95 %
Density:	1.12 g/cm³
Storage:	Keep Cold
MDL:	MFCD00041070
LogP:	2.29258

Publication Number	Title	Priority Date
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
US-2021230153-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021067242-A1	Amide-linked, aminobenzazepine immunoconjugates, and uses thereof	20190930

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Related Functional Groups

Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[6633-90-5]
1,4-Butanedithiol diacetate
[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

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GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P272, P280, P285, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P321, P322, P330, P333+P313, P342+P311, P363, P405, and P501
Signal Word:	Danger

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.00951931
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.00951931
Rotatable Bond Count:	1
Topological Polar Surface Area:	68.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1