3,5-Dichlorophenyl isocyanate

Product Information

Molecular Formula:
C7H3Cl2NO
Molecular Weight:
188.01
Description
3,5-Dichlorophenyl isocyanate (CAS# 34893-92-0) is a reagent used in the synthesis of carbamate and aryl ether substituted pyrazinones as corticotropin releasing factor-1 receptor antagonists as well as the synthesis of novel triazolor pyridine derivatives.
Synonyms
1,3-dichloro-5-isocyanatobenzene
IUPAC Name
1,3-dichloro-5-isocyanatobenzene
Canonical SMILES
C1=C(C=C(C=C1Cl)Cl)N=C=O
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChI Key
XEFUJGURFLOFAN-UHFFFAOYSA-N
Boiling Point
243 °C
Melting Point
29-35 °C
Flash Point
113 °C (C.C)
Purity
95 %
Density
1.38 g/cm3
Appearance
White or yellowish solid
Storage
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
LogP
2.96070

Safety Information

Hazards
H301 H311 H315 H319 H331 H335
Precautionary Statement
P260, P261, P264, P270, P271, P280, P284, P285, P301+P310, P302+P352, P304+P340, P304+P341, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P332+P313, P337+P313, P342+P311, P361, P362, P363, P403+P233, P405, and P501
Signal Word
Danger

Computed Properties

XLogP3
4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
186.9591691 g/mol
Monoisotopic Mass
186.9591691 g/mol
Topological Polar Surface Area
29.4Ų
Heavy Atom Count
11
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

Patents

Publication Number Title Priority Date
CN-113908813-A Cellulose derivative-silicon-based hybrid microsphere and preparation method thereof 2021-10-22
CN-112375226-A Bonded amylose derivative and preparation method and application thereof 2020-10-12
CN-111909281-A Preparation method of amylose-2, 3-di (aryl carbamate) -6-deoxy-6-aryl urea 2020-08-31
JP-2022021835-A Thermal transfer medium 2020-07-22
CZ-2020143-A3 Cytokinin oxidase inhibitors based on 2- (3-phenyl-ureido) benzamide derivatives, preparations containing them and their use 2020-03-16
CZ-2020144-A3 Cytokinin oxidase inhibitors based on 1- [2- (hydroxy-alkyl) phenyl] -3-yl-urea derivatives, preparations containing them and their use 2020-03-16
WO-2021185390-A1 Inhibitors of cytokinin oxidase derived from 2-(3-phenylureido)benzamide, use thereof and preparations containing these derivatives 2020-03-16
WO-2021185391-A1 Inhibitors of cytokinin oxidase derived from 1-[2-(hydroxyalkyl)phenyl]-3-ylurea, use thereof and preparations containing these derivatives 2020-03-16
CN-113262218-A Application of isothiocyanate compounds 2020-02-14
CN-113181160-A Application of isothiocyanate compounds 2020-01-14

Literatures

PMID Publication Date Title Journal
21523060 2011-01-15 (R)-2,2'-Bis[N'-(3,5-dichloro-phen-yl)ureido]-1,1'-binaphthalene chloro-form disolvate Acta crystallographica. Section E, Structure reports online
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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