Home > Compound List > Compound details
5784-45-2 molecular structure
click picture or here to close

1-chlorophthalazine

ChemBase ID: 80270
Molecular Formular: C8H5ClN2
Molecular Mass: 164.5917
Monoisotopic Mass: 164.01412585
SMILES and InChIs

SMILES:
n1c(c2ccccc2cn1)Cl
Canonical SMILES:
Clc1nncc2c1cccc2
InChI:
InChI=1S/C8H5ClN2/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H
InChIKey:
UCOVESIAFFGEOR-UHFFFAOYSA-N

Cite this record

CBID:80270 http://www.chembase.cn/molecule-80270.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chlorophthalazine
IUPAC Traditional name
1-chlorophthalazine
Synonyms
1-Chloro-2,3-benzodiazine
1-Chlorophthalazine
1-Chlorophthalazine
1-Chloro-phthalazine
NSC 71104
1-氯酞嗪
CAS Number
5784-45-2
MDL Number
MFCD00024141
PubChem SID
162067390
PubChem CID
160793

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5894806  LogD (pH = 7.4) 1.5895017 
Log P 1.5895021  Molar Refractivity 46.0807 cm3
Polarizability 18.007652 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
105 - 107°C expand Show data source
109-111°C expand Show data source
109-112°C expand Show data source
109-112°C expand Show data source
Hydrophobicity(logP)
1.304 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle