2-Chloro-5-nitrobenzoyl Chloride - ≥98% , CAS No.25784-91-2

CAS: 25784-91-2 Cat. No.: C153884 Molecular Weight: 220.01 EC Number: 247-262-4

GRADE & PURITY ≥98%

Synonyms

InChI=1/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3 | W-107218 | 2-chloro-5-nitro-benzoic chloride | 2-chloro-5-nitrobenzoyl chloride, AldrichCPR | AKOS003634134 | F11412 | 2-chloro-5-nitrobenzoic acid chloride | AC-26027 | EINECS 247-262-4 | SCHEMBL

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

InChI=1/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3 | W-107218 | 2-chloro-5-nitro-benzoic chloride | 2-chloro-5-nitrobenzoyl chloride, AldrichCPR | AKOS003634134 | F11412 | 2-chloro-5-nitrobenzoic acid chloride | AC-26027 | EINECS 247-262-4 | SCHEMBL

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)Cl)Cl
• IUPAC Name: 2-chloro-5-nitrobenzoyl chloride
• InChIKey: OGLKKYALUKXVPQ-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)Cl)Cl
• Molecular Weight: 220.01
• Reaxy-Rn: 2213721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides 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: 2-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Acyl chloride - Organic 1,3-dipolar compound - Acyl halide - Organic oxoazanium - Organooxygen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive；Light sensitive
• Boil Point(°C): 158°C/11mmHg(lit.)
• Melt Point(°C): 58 °C
• Molecular Weight: 220.010 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.949 Da
• Monoisotopic Mass: 218.949 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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