2-Nitrobenzoyl chloride - ≥96% , CAS No.610-14-0

CAS: 610-14-0 Cat. No.: N106597 Formula: C₇H₄ClNO₃ Molecular Weight: 185.56 Beilstein Registry Number: 777991 EC Number: 210-206-4

GRADE & PURITY ≥96%

Synonyms

2-Nitrobenzoyl chloride | 2-nitro-benzoyl chloride | O-NITROBENZOYL CHLORIDE | NCGC00257894-01 | AKOS005259174 | Q27269768 | UNII-86W2G0JA5Q | EN300-26497 | BRN 0777991 | Tox21_200340 | NITROBENZOYL CHLORIDE, O- | SCHEMBL103644 | CAS-610-14-0 | FT-0613185

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

2-Nitrobenzoyl chloride | 2-nitro-benzoyl chloride | O-NITROBENZOYL CHLORIDE | NCGC00257894-01 | AKOS005259174 | Q27269768 | UNII-86W2G0JA5Q | EN300-26497 | BRN 0777991 | Tox21_200340 | NITROBENZOYL CHLORIDE, O- | SCHEMBL103644 | CAS-610-14-0 | FT-0613185

Specifications & Purity

≥96%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 508808489
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 2-nitrobenzoyl chloride
• InChIKey: BWWHTIHDQBHTHP-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)Cl)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: DM6650000
• UN Number: 1759
• Packing Group: I
• Molecular Weight: 185.56
• Beilstein: 777991
• Reaxy-Rn: 777991
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777991&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.5666-1.5686
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 148-149°C
• Melt Point(°C): 17-20°C
• Molecular Weight: 185.560 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.988 Da
• Monoisotopic Mass: 184.988 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 201.000
• 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. Wenjie Deng, Jie Yao, Lei Shi, Wensheng Wei, Fei Chen, Guangwen Xu.  (2021)  A newfound ionic liquid with unprecedented activity for multiple base-catalyzed reactions.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.131955]

2. Tianfu Wei, Gongke Li, Zhuomin Zhang.  (2017)  Rapid determination of trace semicarbazide in flour products by high-performance liquid chromatography based on a nucleophilic substitution reaction.  JOURNAL OF SEPARATION SCIENCE,  40  (9): (1993-2001).  [PMID:28244190] [10.1002/jssc.201700045]