1-(4-bromo-3-fluorobenzoyl)-3,3-dimethylazetidine - ≥97% , CAS No.1810069-98-7

CAS: 1810069-98-7 Cat. No.: D630645 Molecular Weight: 286.14 PubChem CID: 91933792

GRADE & PURITY ≥97%

Synonyms

DTXSID201174351 | MFCD28502622 | 1810069-98-7 | SB51185 | P18653 | 1-(4-bromo-3-fluorobenzoyl)-3,3-dimethylazetidine | PS-18165 | (4-bromo-3-fluorophenyl)-(3,3-dimethylazetidin-1-yl)methanone | (4-Bromo-3-fluorophenyl)(3,3-dimethylazetidin-1-yl)methanone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID201174351 | MFCD28502622 | 1810069-98-7 | SB51185 | P18653 | 1-(4-bromo-3-fluorobenzoyl)-3, 3-dimethylazetidine | PS-18165 | (4-bromo-3-fluorophenyl)-(3, 3-dimethylazetidin-1-yl)methanone | (4-Bromo-3-fluorophenyl)(3, 3-dimethylazetidin-1-yl)methanone

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CN(C1)C(=O)C2=CC(=C(C=C2)Br)F)C
• IUPAC Name: (4-bromo-3-fluorophenyl)-(3,3-dimethylazetidin-1-yl)methanone
• InChIKey: GSABEJUQHPERHK-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrFNO/c1-12(2)6-15(7-12)11(16)8-3-4-9(13)10(14)5-8/h3-5H,6-7H2,1-2H3
• Isomeric SMILES: CC1(CN(C1)C(=O)C2=CC(=C(C=C2)Br)F)C
• Alternate CAS: 1810069-98-7
• PubChem CID: 91933792
• Molecular Weight: 286.14

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 4-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: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Tertiary carboxylic acid amides Azetidines Azacyclic compounds Organic oxides Organobromides Organooxygen compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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: 286.140 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 285.016 Da
• Monoisotopic Mass: 285.016 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 287.000
• 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