2- (4-Chlorophenethyl) isothiocyanate

CAT: 0024-sc-225071Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-225071Size:5 g

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CAS Number

17608-10-5

Chemical Information

2-(4-Chlorophenethyl) isothicyanate

CAS Number	17608-10-5
PubChem CID	140257
IUPAC Name	1-chloro-4-(2-isothiocyanatoethyl)benzene
Molecular Formula	C9H8ClNS
Molecular Weight	197.69
XLogP	4.1
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	169

SMILES

C1=CC(=CC=C1CCN=C=S)Cl

InChI

InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

InChIKey

MRJJYUJULSZFDV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17608-10-5

CID: 140257

Formula: C9H8ClNS

MW: 197.69

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.69
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	197.0065981
Monoisotopic Mass	197.0065981
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	169
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-232603	4-Chlorophenethyl bromide
sc-226597	4-Chlorophenethyl alcohol
sc-232604	4-Chlorophenethyl isocyanate
sc-225314	2-Chlorophenethyl alcohol
sc-330014	N- (4-Chlorophenethyl) -4-propoxyaniline
sc-225315	2-Chlorophenethyl bromide
sc-330015	N- (4-Chlorophenethyl) cyclohexanamine
sc-330013	N- (4-Chlorophenethyl) -4-methylaniline
sc-225686	2,4-Dimethoxyphenyl isothiocyanate
sc-230955	2,4-Dichlorophenyl isothiocyanate

Catalog	Name
DAA66278-01	4-Methoxycarbonylphenyl isothiocyanate
DAA52987-01	4-Phenoxyphenyl isothiocyanate
285475-01	4-Nitrophenyl isothiocyanate
281687-01	4-Methoxyphenyl isothiocyanate
278006-01	4-Fluorophenyl isothiocyanate
TRC-H829680-500MG	4-Hydroxybenzyl Isothiocyanate
TRC-M226110-100MG	4-Methoxybenzyl Isothiocyanate
TRC-P274573-50MG	4-Pentenyl isothiocyanate
OR30196-01	4-Methylphenyl isothiocyanate
PC3721N	4-Fluorobenzyl isothiocyanate