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3,4-Dichlorophenyl isocyanate - 97%, high purity , CAS No.102-36-3

1 Citations

COA

Grade & Purity:

≥97%

Cas Number: 102-36-3
Molecular Weight: 188.01
Beilstein Registry Number: 608325
EC Number: MFCD00002017
MDL number: MFCD00002017
PubChem CID: 7607

In stock

Item Number

D102133

Grouped product items
SKU	Size	Availability	Price
D102133-5g	5g	3	$13.90
D102133-25g	25g	3	$53.90
D102133-100g	100g	3	$191.90
D102133-500g	500g	3	$435.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	DTXSID9033008 \| Isocyanic Acid 3,4-Dichlorophenyl Ester \| Tox21_200085 \| 3.4-dichlorophenyl-isocyanate \| Benzene, 1,2-dichloro-4-isocyanato- \| BRN 0608325 \| I0092 \| 1,2-Dichloro-4-isocyanatobenzene # \| BBL027368 \| NCGC00090976-01 \| 3,4-Dichlorphenyl isocy
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes
      - Level5 Chlorobenzenes
        Level6 Dichlorobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Chlorobenzenes
Direct Parent	Dichlorobenzenes
Alternative Parents	Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	1,2-dichlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1,2-dichloro-4-isocyanatobenzene
INCHI	InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey	MFUVCHZWGSJKEQ-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1N=C=O)Cl)Cl
Isomeric SMILES	C1=CC(=C(C=C1N=C=O)Cl)Cl
WGK Germany	2
RTECS	NQ8760000
UN Number	2250
Packing Group	II
Molecular Weight	188.01
Beilstein	608325
Reaxy-Rn	608325
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608325&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
A2509161	Certificate of Analysis	Jul 13, 2024	D102133
A2509143	Certificate of Analysis	Jul 13, 2024	D102133
A2509144	Certificate of Analysis	Jul 13, 2024	D102133
C1827086	Certificate of Analysis	Nov 08, 2023	D102133
C1827088	Certificate of Analysis	Nov 08, 2023	D102133
I2321077	Certificate of Analysis	Sep 25, 2023	D102133
I2321073	Certificate of Analysis	Sep 25, 2023	D102133
I2321075	Certificate of Analysis	Sep 25, 2023	D102133
C1723013	Certificate of Analysis	Dec 12, 2022	D102133

Chemical and Physical Properties

Solubility	Soluble in most organic solvents.
Sensitivity	Moisture sensitive.
Flash Point(°F)	253.4 °F
Flash Point(°C)	123 °C
Boil Point(°C)	118-120°C/18mmHg
Melt Point(°C)	41-43°C
Molecular Weight	188.010 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	186.959 Da
Monoisotopic Mass	186.959 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	179.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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