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
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 |
