2-bromopropanal - ≥98% , CAS No.19967-57-8

CAS: 19967-57-8 Cat. No.: B697526 분자식: C₃H₅BrO 분자량: 136.98 EC 번호: 822-714-9 PubChem CID: 350624

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

제품 특성

• ALogP: 0.9

이름과 식별자

• 정식 스마일: CC(C=O)Br
• IUPAC Name: 2-bromopropanal
• InChIKey: BJRXZMCJFCAZDL-UHFFFAOYSA-N
• INCHI: 1S/C3H5BrO/c1-3(4)2-5/h2-3H,1H3
• 이성체 SMILES: CC(C=O)Br
• PubChem CID: 350624
• 분자량: 136.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-bromoaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-bromoaldehydes
• Alternative Parents: Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-bromoaldehyde - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha-bromoaldehydes. These are aldehydes with the general formula C(Br)C(=O)H, with in which the aldehydic C=O function is conjugated to a C-Br 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

화학 및 물리적 특성

• 분자량: 136.980 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.952 Da
• Monoisotopic Mass: 135.952 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 35.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1