Chloroacetyl isocyanate - CAS 4461-30-7

Name: Chloroacetyl isocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025656
Product Name:	Chloroacetyl isocyanate
CAS:	4461-30-7
Synonyms:	2-chloroacetyl isocyanate

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-chloroacetyl isocyanate
Description:	Chloroacetyl isocyanate (CAS# 4461-30-7) is a useful research chemical.
Molecular Weight:	119.51
Molecular Formula:	C3H2ClNO2
Canonical SMILES:	C(C(=O)N=C=O)Cl
InChI:	InChI=1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2
InChI Key:	MOVMEFHWBOWMFU-UHFFFAOYSA-N
Boiling Point:	50-55 °C (20 mmHg)
Density:	1.403 g/cm³
Appearance:	Liquid
MDL:	MFCD00002034
LogP:	0.08760

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[916792-07-9]C8H5BrFN
2-Bromo-4-fluoro-5-methylbenzonitrile

GHS Hazard Statement:	H301 (90.48%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P280, P285, P301+P310, P301+P330+P331, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P321, P330, P342+P311, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021032643-A1	Compounds suitable for the treatment and prophylaxis of muscle wasting and other conditions	20190816
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
WO-2020254408-A1	Pyridin-3-yl derivatives	20190618
WO-2019234115-A1	Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis	20180607
AU-2019282274-A1	Alkoxy-substituted pyridinyl derivatives as LPA1 receptor antagonists and their use in the treatment of fibrosis	20180607

PMID	Publication Date	Title	Journal
20400211	20100701	Synthesis, antiproliferative activity evaluation and structure-activity relationships of novel aromatic urea and amide analogues of N-phenyl-N'-(2-chloroethyl)ureas	European journal of medicinal chemistry
12685908	20030115	Conformational analysis and comparison between theoretical and experimental vibrational spectra for chloroacetyl isocyanate	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.9774060
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.9774060
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6