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4752-10-7 molecular structure
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1,4-dichlorophthalazine

ChemBase ID: 61796
Molecular Formular: C8H4Cl2N2
Molecular Mass: 199.03676
Monoisotopic Mass: 197.9751535
SMILES and InChIs

SMILES:
c1(nnc(c2ccccc12)Cl)Cl
Canonical SMILES:
Clc1nnc(c2c1cccc2)Cl
InChI:
InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
InChIKey:
ODCNAEMHGMYADO-UHFFFAOYSA-N

Cite this record

CBID:61796 http://www.chembase.cn/molecule-61796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dichlorophthalazine
IUPAC Traditional name
1,4-dichlorophthalazine
Synonyms
1,4-Dichlorophthalazine
1,4-Dichloro-2,3-benzodiazine
1,4-Dichlorophthalazine
1,4-二氯酞嗪
CAS Number
4752-10-7
4752/10/7
EC Number
225-275-6
MDL Number
MFCD00006909
PubChem SID
162027535
24847695
PubChem CID
78490

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.413724  LogD (pH = 7.4) 2.413724 
Log P 2.413724  Molar Refractivity 51.9468 cm3
Polarizability 19.957296 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)
Melting Point
160-162 °C(lit.) expand Show data source
164-166°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store at -20°C/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H4Cl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 126020 external link
Application
Often used building block in medicinal chemistry synthesis.1,2
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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