3-Bromo-5-fluorobenzonitrile - ≥98% , CAS No.179898-34-1

CAS: 179898-34-1 Cat. No.: B124019 분자식: C₇H₃BrFN 분자량: 200.01 EC 번호: 605-876-3

GRADE & PURITY ≥98%

Synonyms

EN300-77947 | STL555025 | 3-Bromo-5-fluorobenzonitrole | SY007971 | AC-4032 | J-011476 | 3-fluoro-5-cyano-bromobenzene | A3992 | SCHEMBL419288 | 3-fluoro-5-bromo benzonitrile | 3-fluoro-5-bromobenzonitrile | B4600 | Benzonitrile, 3-bromo-5-fluoro- | 3-bro

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

동의어

EN300-77947 | STL555025 | 3-Bromo-5-fluorobenzonitrole | SY007971 | AC-4032 | J-011476 | 3-fluoro-5-cyano-bromobenzene | A3992 | SCHEMBL419288 | 3-fluoro-5-bromo benzonitrile | 3-fluoro-5-bromobenzonitrile | B4600 | Benzonitrile, 3-bromo-5-fluoro- | 3-bro

사양 및 순도

≥98%

보관 조건

Protected from light,Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488193946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193946
• 정식 스마일: C1=C(C=C(C=C1F)Br)C#N
• IUPAC Name: 3-bromo-5-fluorobenzonitrile
• InChIKey: IADLVSLZPQYXIF-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• 이성체 SMILES: C1=C(C=C(C=C1F)Br)C#N
• 분자량: 200.01
• Reaxy-Rn: 8050055
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8050055&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 Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - 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

• 용해성: Soluble in methanol.
• 녹는점(°C): 44-48℃
• 분자량: 200.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 198.943 Da
• Monoisotopic Mass: 198.943 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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