4-Chlorophenyl isocyanate - CAS 104-12-1

Name: 4-Chlorophenyl isocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-chloro-4-isocyanatobenzene
Description:	4-Chlorophenyl isocyanate (CAS# 104-12-1) is an intermediate used for the synthesis of novel pyrimido[5,4-c]quinolin-4(3H)-one derivatives, having antibacterial and antifungal activities. It is also shown to have anti tumor properties.
Molecular Weight:	153.57
Molecular Formula:	C7H4ClNO
Canonical SMILES:	C1=CC(=CC=C1N=C=O)Cl
InChI:	InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI Key:	ADAKRBAJFHTIEW-UHFFFAOYSA-N
Boiling Point:	203-204 °C
Melting Point:	31.3 °C
Flash Point:	110 °C
Purity:	98 %
Density:	1.26 g/cm³
Appearance:	Colorless to yellow liquid or crystals. used as an intermediate in pesticide and pharmaceutical manufacture.
Decomposition:	When heated to decomposition it emits toxic fumes of /hydrogen chloride, Hydrogen cyanide and nitrogen oxides
MDL:	MFCD00002024
LogP:	2.30730
Vapor Pressure:	95.4 [mmHg]

GHS Hazard Statement:	H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P273, P280, P284, P285, P301+P312, P302+P352, P304+P340, P304+P341, P305+P351+P338, P310, P312, P320, P321, P330, P332+P313, P342+P311, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

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WO-2021127459-A1	Gpr139 receptor modulators	20191220
US-2021181648-A1	Toner	20191212
WO-2021084970-A1	Recording paper and recording label	20191031
WO-2021075879-A2	Fluorescent probe compound for detecting protein aggregates, and fluorescence sensor for detecting protein aggregates, comprising same	20191015
WO-2021069705-A1	Isoindolinone compounds	20191009

PMID	Publication Date	Title	Journal
22648754	20120601	Weaning management of newly received beef calves with or without continuous exposure to a persistently infected bovine viral diarrhea virus pen mate: effects on health, performance, bovine viral diarrhea virus titers, and peripheral blood leukocytes	Journal of animal science
22145777	20120315	Inhibition of protein translocation at the endoplasmic reticulum promotes activation of the unfolded protein response	The Biochemical journal
21871157	20110901	Evaluation of a new phencyclidine enzyme immunoassay for the detection of phencyclidine in urine with confirmation by high-performance liquid chromatography-tandem mass spectrometry	Journal of analytical toxicology
21587484	20100904	5-(4-Chloro-phen-yl)-6-isopropyl-5,6-dihydro-4H-pyrrolo-[3,4-c]isoxazole	Acta crystallographica. Section E, Structure reports online
19697924	20090901	Characterization of cytochrome P450-mediated bioactivation of a compound containing the chemical scaffold, 4,5-dihydropyrazole-1-carboxylic acid-(4-chlorophenyl amide), to a chemically reactive p-chlorophenyl isocyanate intermediate in human liver microsomes	Chemical research in toxicology

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.9981414
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	152.9981414
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3