4-Dimethylaminophenyl isothiocyanate

CAT: 0024-sc-267491Size: 2 gDry Ice: NoHazardous: No

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CAT#:0024-sc-267491Size:2 g

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CAS Number

2131-64-8

Chemical Information

Isothiocyanic acid, p-dimethylaminophenyl ester

CAS Number	2131-64-8
PubChem CID	75047
IUPAC Name	4-isothiocyanato-N,N-dimethylaniline
Molecular Formula	C9H10N2S
Molecular Weight	178.26
XLogP	4
Topological Polar Surface Area	47.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	177

SMILES

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

InChI

InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3

InChIKey

HRDJPEMAGYHSJR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2131-64-8

CID: 75047

Formula: C9H10N2S

MW: 178.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.26
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.05646950
Monoisotopic Mass	178.05646950
Topological Polar Surface Area	47.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	177
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-286163	Methyl (4-dimethylaminophenyl) cyanocarbonimido-dithioate
sc-321563	2-Bromo-1- (4-dimethylaminophenyl) ethanone
sc-265240	2- (4-Dimethylaminophenyl) -6-iodo-4-chromenone
sc-284208A	4-Chlorobenzoyl isothiocyanate
sc-210085B	4-Hydroxybenzyl Isothiocyanate
sc-284325A	4-Methylbenzoyl isothiocyanate
sc-284325	4-Methylbenzoyl isothiocyanate
sc-226724	4-Methoxyphenyl isothiocyanate
sc-205582A	4-Phenylbutyl isothiocyanate
sc-238823	4-Chlorophenyl isothiocyanate

Catalog	Name
D36750-01	P-Dimethylaminophenyl isothiocyanate, 95%
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