1,4-Dichloro-5,6,7,8-tetrahydrophthalazine - ≥97% , CAS No.67279-24-7

CAS: 67279-24-7 Cat. No.: D401599 Molecular Weight: 203.07 EC Number: 983-620-2

GRADE & PURITY ≥97%

Synonyms

SCHEMBL587789 | C76119 | AKOS022174578 | 1,4-Dichloro-5,6,7,8-tetrahydrophthalazine | 1,4-dichloro-5,6,7,8-tetrahydro-phthalazine | Z1269225524 | A867304 | DTXSID70504666 | EN300-7418183 | A1-03577 | SY114242 | KLFNXIXNWZZRLE-UHFFFAOYSA-N | MFCD02940890 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL587789 | C76119 | AKOS022174578 | 1, 4-Dichloro-5, 6, 7, 8-tetrahydrophthalazine | 1, 4-dichloro-5, 6, 7, 8-tetrahydro-phthalazine | Z1269225524 | A867304 | DTXSID70504666 | EN300-7418183 | A1-03577 | SY114242 | KLFNXIXNWZZRLE-UHFFFAOYSA-N | MFCD02940890 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767176
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767176
• Canonical Smiles: C1CCC2=C(C1)C(=NN=C2Cl)Cl
• IUPAC Name: 1,4-dichloro-5,6,7,8-tetrahydrophthalazine
• InChIKey: KLFNXIXNWZZRLE-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H2
• Isomeric SMILES: C1CCC2=C(C1)C(=NN=C2Cl)Cl
• Molecular Weight: 203.07
• Reaxy-Rn: 149587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=149587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazines and derivatives
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazines and derivatives. These are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.
• 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

• Molecular Weight: 203.070 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 202.006 Da
• Monoisotopic Mass: 202.006 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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