4-Chlorophenyl isocyanate - ≥98% , CAS No.104-12-1

CAS: 104-12-1 Cat. No.: C102129 Molecular Weight: 153.57 Beilstein Registry Number: 386235 EC Number: 203-176-9

GRADE & PURITY ≥98%

Synonyms

Isocyanic Acid 4-Chlorophenyl Ester | 4-chiorophenyl isocyanate | 1-chloro-4 isocyanato-benzene | p-Chlorophenyl isocyanate | W-108825 | p-chlorphenyl isocyanate | 4-chloro phenyl isocyanate | 4-chloro-1-isocyanato-benzene | NSC76589 | NSC-76589 | FT-0686

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Isocyanic Acid 4-Chlorophenyl Ester | 4-chiorophenyl isocyanate | 1-chloro-4 isocyanato-benzene | p-Chlorophenyl isocyanate | W-108825 | p-chlorphenyl isocyanate | 4-chloro phenyl isocyanate | 4-chloro-1-isocyanato-benzene | NSC76589 | NSC-76589 | FT-0686

Specifications & Purity

≥98%

Storage

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508809509
• Canonical Smiles: C1=CC(=CC=C1N=C=O)Cl
• IUPAC Name: 1-chloro-4-isocyanatobenzene
• InChIKey: ADAKRBAJFHTIEW-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1N=C=O)Cl
• WGK Germany: 3
• RTECS: NQ8575000
• UN Number: 2206
• Packing Group: II
• Molecular Weight: 153.57
• Beilstein: 386235
• Reaxy-Rn: 386235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386235&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• 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

Data sources

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)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Hydrolyzes in water.
• Sensitivity: Moisture & heat sensitive
• Refractive Index: 1.5618
• Flash Point(°F): 194 °F
• Flash Point(°C): 90℃
• Boil Point(°C): 203-204°C
• Melt Point(°C): 26-29°C
• Molecular Weight: 153.560 g/mol
• XLogP3: 3.300
• 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: 146.000
• 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

References

1. Zhenjie Ding, Li Yuan, Guozheng Liang, Aijuan Gu.  (2019)  Thermally resistant thermadapt shape memory crosslinked polymers based on silyl ether dynamic covalent linkages for self-folding and self-deployable smart 3D structures.  Journal of Materials Chemistry A,  7  (16): (9736-9747).  [PMID:] [10.1039/C9TA01147A]

2. Xing Juan Chen, Guang Lei Yang, Xiao Dong Xu, Jin Jin Sheng, Jun Shen, Hong Xing Dong.  (2016)  Preparation and chromatographic evaluation of β-cyclodextrin derivative CSPs bearing substituted phenylcarbamate groups for HPLC.  JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES,      [PMID:] [10.1080/10826076.2016.1227993]