4-(3-Bromophenyl)pyrazole - ≥96% , CAS No.916792-28-4

CAS: 916792-28-4 Cat. No.: B188253 분자식: C₉H₇BrN₂ 분자량: 223.1 EC 번호: 674-343-5

GRADE & PURITY ≥96%

Synonyms

TS-03183 | EN300-1588498 | DTXSID30375470 | MFCD06245520 | Z1269144777 | 3-(1h-pyrazol-4-yl)bromobenzene | NWJALWCDYPLISV-UHFFFAOYSA-N | 4-(3-bromophenyl)-1H-pyrazole | SCHEMBL3089533 | AKOS015957678 | FT-0738393 | 4-(3-Bromophenyl)pyrazole

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

TS-03183 | EN300-1588498 | DTXSID30375470 | MFCD06245520 | Z1269144777 | 3-(1h-pyrazol-4-yl)bromobenzene | NWJALWCDYPLISV-UHFFFAOYSA-N | 4-(3-bromophenyl)-1H-pyrazole | SCHEMBL3089533 | AKOS015957678 | FT-0738393 | 4-(3-Bromophenyl)pyrazole

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

• 정식 스마일: C1=CC(=CC(=C1)Br)C2=CNN=C2
• IUPAC Name: 4-(3-bromophenyl)-1H-pyrazole
• InChIKey: NWJALWCDYPLISV-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• 이성체 SMILES: C1=CC(=CC(=C1)Br)C2=CNN=C2
• 분자량: 223.1
• Reaxy-Rn: 18965645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18965645&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Bromobenzenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 223.070 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 221.979 Da
• Monoisotopic Mass: 221.979 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 12
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 916792-28-4, the molecular formula is C9H7BrN2, and the molecular weight is 223.1 g/mol. InChIKey NWJALWCDYPLISV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.