3-Chloro-2,4-difluorobenzonitrile - ≥98% , CAS No.887267-38-1

CAS: 887267-38-1 Cat. No.: C195597 분자식: C₇H₂ClF₂N 분자량: 173.55

등급 & 순도 ≥98%

Synonyms

Benzonitrile, 3-chloro-2,4-difluoro- | 2,4-difluoro-3-chlorobenzonitrile | DTXSID10598483 | 3-?Chloro-?2,?4-?difluorobenzonitrile | SCHEMBL2730532 | AM62134 | GPMCRPWQJBLUIO-UHFFFAOYSA-N | FT-0602472 | AKOS005063946 | DS-1681 | A20932 | MFCD06658267 | 3-C

Storage

Room temperature

Shipped In

Normal

사양

동의어

Benzonitrile, 3-chloro-2,4-difluoro- | 2,4-difluoro-3-chlorobenzonitrile | DTXSID10598483 | 3-?Chloro-?2,?4-?difluorobenzonitrile | SCHEMBL2730532 | AM62134 | GPMCRPWQJBLUIO-UHFFFAOYSA-N | FT-0602472 | AKOS005063946 | DS-1681 | A20932 | MFCD06658267 | 3-C

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

528758663

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758663

정식 스마일

C1=CC(=C(C(=C1C#N)F)Cl)F

IUPAC Name

3-chloro-2,4-difluorobenzonitrile

InChIKey

GPMCRPWQJBLUIO-UHFFFAOYSA-N

INCHI

1S/C7H2ClF2N/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2H

이성체 SMILES

C1=CC(=C(C(=C1C#N)F)Cl)F

분자량

173.55

Reaxy-Rn

14616031

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14616031&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Nitriles Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 173.550 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 172.984 Da
• Monoisotopic Mass: 172.984 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 188.000
• 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