1-(2-Chlorobenzoyl)-1,4-diazepane - ≥95% , CAS No.61903-18-2

CAS: 61903-18-2 Cat. No.: C1018559 Molecular Weight: 238.710 EC Number: 103-679-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCN(C1)C(=O)C2=CC=CC=C2Cl
• IUPAC Name: (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
• InChIKey: DFHPBCHUERHVNX-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
• Molecular Weight: 238.710

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: Benzamides Benzoyl derivatives Chlorobenzenes 1,4-diazepanes Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,4-diazepane - Chlorobenzene - Diazepane - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 238.710 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.087 Da
• Monoisotopic Mass: 238.087 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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