3,4-Difluoro-2-hydroxybenzaldehyde - ≥98% , CAS No.502762-95-0

CAS: 502762-95-0 Cat. No.: D193607 分子式: C₇H₄F₂O₂ 分子量: 158.1 EC番号: 642-754-9

GRADE & PURITY ≥98%

Synonyms

ZIDMZOAQFCFSHA-UHFFFAOYSA-N | Z1201624524 | DTXSID50665406 | CL9040 | Benzaldehyde, 3,4-difluoro-2-hydroxy- (9CI) | 3,4-Difluoro-2-hydroxybenzaldehyde | BENZALDEHYDE, 3,4-DIFLUORO-2-HYDROXY- | MFCD08275283 | SCHEMBL1042430 | A871619 | EN300-159999 | DS-55

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

ZIDMZOAQFCFSHA-UHFFFAOYSA-N | Z1201624524 | DTXSID50665406 | CL9040 | Benzaldehyde, 3,4-difluoro-2-hydroxy- (9CI) | 3,4-Difluoro-2-hydroxybenzaldehyde | BENZALDEHYDE, 3,4-DIFLUORO-2-HYDROXY- | MFCD08275283 | SCHEMBL1042430 | A871619 | EN300-159999 | DS-55

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

カノニカル・スマイル

C1=CC(=C(C(=C1C=O)O)F)F

IUPAC Name

3,4-difluoro-2-hydroxybenzaldehyde

InChIKey

ZIDMZOAQFCFSHA-UHFFFAOYSA-N

INCHI

1S/C7H4F2O2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-3,11H

異性体SMILES

C1=CC(=C(C(=C1C=O)O)F)F

分子量

158.1

Reaxy-Rn

18404922

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18404922&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: O-fluorophenols M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl fluorides Vinylogous acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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

化学的性質と物理的性質

• 分子量: 158.100 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.018 Da
• Monoisotopic Mass: 158.018 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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