2-Cyanophenyl isothiocyanate

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CAS Number

81431-98-3

Chemical Information

2-Cyanophenyl isothiocyanate

CAS Number	81431-98-3
PubChem CID	144947
IUPAC Name	2-isothiocyanatobenzonitrile
Molecular Formula	C8H4N2S
Molecular Weight	160.20
XLogP	3
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	221

SMILES

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

InChI

InChI=1S/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H

InChIKey

GDHYPPBFBJXNRE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 81431-98-3

CID: 144947

Formula: C8H4N2S

MW: 160.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.20
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	160.00951931
Monoisotopic Mass	160.00951931
Topological Polar Surface Area	68.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	221
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
sc-232626	4-Cyanophenyl isothiocyanate
sc-231659	3-Cyanophenyl isothiocyanate
sc-281264	2-Biphenyl isothiocyanate
sc-259710	2-Bromoethyl isothiocyanate
sc-230349	2-Fluorophenyl isothiocyanate
sc-259983	2-Methoxycarbonylphenyl isothiocyanate
sc-225247	2-Bromophenyl isothiocyanate
sc-352234A	2-Iodophenyl isothiocyanate
sc-230224D	2-Chlorophenyl isothiocyanate
sc-259981	2-methoxybenzyl isothiocyanate

Catalog	Name
OR1021274	2-Cyanophenyl isothiocyanate
165786	P-Cyanophenyl Isothiocyanate
OR322082	3-Cyanophenyl isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
266922-01	2-Bromoethyl isothiocyanate
267359-01	2-Chloroethyl isothiocyanate
OR1085160-01	2-Naphthyl isothiocyanate
OR1021318	2-Pentyl isothiocyanate
OR1021310	2-Nitrophenyl isothiocyanate
OR2781-01	2-Methoxyethyl isothiocyanate