Cyclohexyl isothiocyanate - CAS 1122-82-3

Catalog:	BB002924
Product Name:	Cyclohexyl isothiocyanate
CAS:	1122-82-3
Synonyms:	isothiocyanatocyclohexane

Technical Data

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Computed Properties

IUPAC Name:	isothiocyanatocyclohexane
Description:	Cyclohexyl isothiocyanate (CAS# 1122-82-3) is a versatile building blocks, used in the synthesis of many pharmaceutical and biologically active compounds. It can be used in the synthesis of Thiourea derivatives, used as antibacterial and antifungal agents.
Molecular Weight:	141.23
Molecular Formula:	C7H11NS
Canonical SMILES:	C1CCC(CC1)N=C=S
InChI:	InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChI Key:	MZSJGCPBOVTKHR-UHFFFAOYSA-N
Boiling Point:	219 °C
Purity:	95 %
Density:	1.033 g/cm³
Appearance:	Clear, colorless
MDL:	MFCD00003841
LogP:	2.42190

Publication Number	Title	Priority Date
CN-113480486-A	3-amido-1, 2,4-triazole derivative and preparation method and application thereof	20210730
CN-113506916-A	Electrolyte additive, electrolyte and secondary battery	20210715
CN-112759563-A	Preparation method of 1-cyclohexyl-2- (morpholinoethyl) carbodiimide methyl p-toluenesulfonate	20201231
CN-112267030-A	Method for directly recovering gold in thiosulfate system by using active carbon	20201102
CN-111978312-A	5-aryl-1, 3, 4-thiadiazole/1, 3, 4-oxadiazole-2-amine compound and preparation method and application thereof	20200918

PMID	Publication Date	Title	Journal
22412698	20120301	(2E)-2-(5-Bromo-2-hy-droxy-3-meth-oxy-benzyl-idene)-N-cyclo-hexyl-hydrazine-carbothio-amide	Acta crystallographica. Section E, Structure reports online
20820995	20101101	Application of ion mobility spectrometry for the detection of human urine	Analytical and bioanalytical chemistry
19477455	20090815	Adsorption changes of cyclohexyl isothiocyanate on gold surfaces	Journal of colloid and interface science
17187810	20070126	Development and validation of a method for air-quality and nuisance odors monitoring of volatile organic compounds using multi-sorbent adsorption and gas chromatography/mass spectrometry thermal desorption system	Journal of chromatography. A

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GHS Hazard Statement:	H302 (13.04%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P272, P280, P285, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P312, P321, P322, P330, P333+P313, P342+P311, P363, P405, and P501
Signal Word:	Danger

Complexity:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.06122053
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.06122053
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4