3,4-Difluorobenzamide - ≥98% , CAS No.85118-04-3

CAS: 85118-04-3 Cat. No.: D155096 Formule: C₇H₅F₂NO Poids moléculaire: 157.12 Numéro CE: 285-656-8

GRADE & PURITY ≥98%

Synonyms

EINECS 285-656-8 | InChI=1/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11) | SB76334 | Z82670082 | 2HO | CMWOHNIHUBDEAG-UHFFFAOYSA- | 3,4-Difluorobenzamide # | PS-8833 | EN300-23888 | Q27453017 | A841221 | Benzamide, 3,4-fluoro- | SCHEMBL289633 | DTX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

EINECS 285-656-8 | InChI=1/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11) | SB76334 | Z82670082 | 2HO | CMWOHNIHUBDEAG-UHFFFAOYSA- | 3,4-Difluorobenzamide # | PS-8833 | EN300-23888 | Q27453017 | A841221 | Benzamide, 3,4-fluoro- | SCHEMBL289633 | DTX

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504759132

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759132

Sourires canoniques

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

IUPAC Name

3,4-difluorobenzamide

InChIKey

CMWOHNIHUBDEAG-UHFFFAOYSA-N

INCHI

1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

157.12

Reaxy-Rn

4177621

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4177621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 129-133℃
• Poids moléculaire: 157.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 157.034 Da
• Monoisotopic Mass: 157.034 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 85118-04-3, the molecular formula is C7H5F2NO, and the molecular weight is 157.12 g/mol. InChIKey CMWOHNIHUBDEAG-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.