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Basic Description
| Synonyms | 3-chloro-1-isocyanato benzene | AKOS000119286 | 3-chloro-1-isocyanato-benzene | NSC76588 | NSC-76588 | E78077 | m-Chlorfenylisokyanat [Czech] | 3-Chlorophenylisocyanate | WLN: OCNR CG | BP-12958 | Isocyanic Acid 3-Chlorophenyl Ester | SCHEMBL58110 | EC 22 |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C,Argon charged |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Halobenzenes
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| 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 | Chlorobenzene - 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504752856 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752856 |
| IUPAC Name | 1-chloro-3-isocyanatobenzene |
| INCHI | InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H |
| InChIKey | HHIRBXHEYVDUAM-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC(=C1)Cl)N=C=O |
| Isomeric SMILES | C1=CC(=CC(=C1)Cl)N=C=O |
| WGK Germany | 2 |
| RTECS | NQ8560000 |
| UN Number | 2206 |
| Molecular Weight | 153.57 |
| Beilstein | 742445 |
| Reaxy-Rn | 742445 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742445&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.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2118044 |
Certificate of Analysis | Jul 12, 2024 | C107899 |
| I2118045 |
Certificate of Analysis | Jul 12, 2024 | C107899 |
| D2425250 |
Certificate of Analysis | Mar 21, 2024 | C107899 |
| K2201151 |
Certificate of Analysis | Oct 17, 2022 | C107899 |
| K2201152 |
Certificate of Analysis | Oct 17, 2022 | C107899 |
| K2201154 |
Certificate of Analysis | Oct 17, 2022 | C107899 |
| K2201153 |
Certificate of Analysis | Oct 17, 2022 | C107899 |
Chemical and Physical Properties
| Sensitivity | Moisture Sensitive,Heat Sensitive |
|---|---|
| Refractive Index | 1.559 |
| Flash Point(°F) | 179.6 °F |
| Flash Point(°C) | 82 °C |
| Boil Point(°C) | 113-114°C |
| Melt Point(°C) | -4°C |
| Molecular Weight | 153.560 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 152.998 Da |
| Monoisotopic Mass | 152.998 Da |
| Topological Polar Surface Area | 29.400 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 154.000 |
| 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 |
Solution Calculators
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