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253-52-1 molecular structure
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phthalazine

ChemBase ID: 92960
Molecular Formular: C8H6N2
Molecular Mass: 130.14664
Monoisotopic Mass: 130.0530982
SMILES and InChIs

SMILES:
n1cc2ccccc2cn1
Canonical SMILES:
c1ccc2c(c1)cnnc2
InChI:
InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
InChIKey:
LFSXCDWNBUNEEM-UHFFFAOYSA-N

Cite this record

CBID:92960 http://www.chembase.cn/molecule-92960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phthalazine
IUPAC Traditional name
phthalazine
Synonyms
Benzo-orthodiazine
2,3-Benzodiazine
Benzo[d]pyridazine
Phthalazine
Phthalazine
Phthalazine
Benzo[d]pyridazine
Benzo[d]pyridazine
酞嗪
CAS Number
253-52-1
EC Number
205-963-2
MDL Number
MFCD00006908
Beilstein Number
109240
Merck Index
147370
PubChem SID
24898461
162079658
PubChem CID
9207
Wikipedia Title
Phthalazine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7642253  LogD (pH = 7.4) 0.7652669 
Log P 0.7652802  Molar Refractivity 40.2146 cm3
Polarizability 16.11925 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
Miscible in water expand Show data source
Apperance
Pale yellow needles expand Show data source
Melting Point
89-92 °C(lit.) expand Show data source
89-92°C expand Show data source
89-92°C expand Show data source
90 - 91°C expand Show data source
Boiling Point
189 °C/29 mmHg(lit.) expand Show data source
189°C/29mm expand Show data source
315 - 317°C (decomposition) expand Show data source
317°C expand Show data source
pKa
3.39 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
68 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H341 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6N2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P38706 external link
Packaging
1 g in glass bottle
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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