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1120-88-3 molecular structure
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4-methylpyridazine

ChemBase ID: 64493
Molecular Formular: C5H6N2
Molecular Mass: 94.11454
Monoisotopic Mass: 94.0530982
SMILES and InChIs

SMILES:
n1nccc(c1)C
Canonical SMILES:
Cc1ccnnc1
InChI:
InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3
InChIKey:
AIKUBOPKWKZULG-UHFFFAOYSA-N

Cite this record

CBID:64493 http://www.chembase.cn/molecule-64493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyridazine
IUPAC Traditional name
pyridazine, 4-methyl-
Synonyms
4-Methylpyridazine
4-Methylpyridazine
4-甲基哒嗪
CAS Number
1120-88-3
MDL Number
MFCD00011594
Beilstein Number
105689
PubChem SID
162030232
24857928
PubChem CID
136882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2865504  LogD (pH = 7.4) 0.28919107 
Log P 0.28922483  Molar Refractivity 28.8056 cm3
Polarizability 10.303488 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)
Boiling Point
98-100 °C/11 mmHg(lit.) expand Show data source
98-100°C/11mm expand Show data source
98-100°C/11mm expand Show data source
Flash Point
105°C(221°F) expand Show data source
106 °C expand Show data source
106°C expand Show data source
222.8 °F expand Show data source
Density
1.06 g/mL at 25 °C(lit.) expand Show data source
1.060 expand Show data source
Refractive Index
1.5210 expand Show data source
n20/D 1.521(lit.) expand Show data source
Hydrophobicity(logP)
-0.233 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 297771 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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