4,4-Difluoro-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene - ≥97% , CAS No.154793-49-4

CAS: 154793-49-4 Cat. No.: D154724 Molecular Weight: 220.03 EC Number: 811-053-1

GRADE & PURITY ≥97%

Synonyms

Boron, (2-((3,5-dimethyl-2H-pyrrol-2-ylidene)methyl)-1H-pyrrolato-N1,N2)difluoro-, (T-4)- | MFCD29472525 | 2,2-difluoro-4,6-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene | BOFA | 5,5-Difluoro-1,3-dimethyl-5H-5lambda

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Boron, (2-((3, 5-dimethyl-2H-pyrrol-2-ylidene)methyl)-1H-pyrrolato-N1, N2)difluoro-, (T-4)- | MFCD29472525 | 2, 2-difluoro-4, 6-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03, 7]dodeca-1(12), 4, 6, 8, 10-pentaene | BOFA | 5, 5-Difluoro-1, 3-dimethyl-5H-5lambda

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488202705
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202705
• Canonical Smiles: [B-]1(N2C(=CC(=C2C=C3[N+]1=CC=C3)C)C)(F)F
• IUPAC Name: 2,2-difluoro-4,6-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• InChIKey: PIHALWZKFOHBCB-UHFFFAOYSA-N
• INCHI: 1S/C11H11BF2N2/c1-8-6-9(2)16-11(8)7-10-4-3-5-15(10)12(16,13)14/h3-7H,1-2H3
• Isomeric SMILES: [B-]1(N2C(=CC(=C2C=C3[N+]1=CC=C3)C)C)(F)F
• Molecular Weight: 220.03
• Reaxy-Rn: 16336161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16336161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Substituted pyrroles
• Alternative Parents: Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
• 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

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Melt Point(°C): 138°C(lit.)
• Molecular Weight: 220.030 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 220.098 Da
• Monoisotopic Mass: 220.098 Da
• Topological Polar Surface Area: 7.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 428.000
• 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

XLogP3