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3438-46-8 molecular structure
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4-methylpyrimidine

ChemBase ID: 29836
Molecular Formular: C5H6N2
Molecular Mass: 94.11454
Monoisotopic Mass: 94.0530982
SMILES and InChIs

SMILES:
c1nc(ccn1)C
Canonical SMILES:
Cc1ccncn1
InChI:
InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
InChIKey:
LVILGAOSPDLNRM-UHFFFAOYSA-N

Cite this record

CBID:29836 http://www.chembase.cn/molecule-29836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyrimidine
IUPAC Traditional name
4-methylpyrimidine
Synonyms
4-Methylpyrimidine
4-Methylpyrimidine
4-Methyl-1,3-diazine
4-甲基嘧啶
CAS Number
3438-46-8
EC Number
222-344-2
MDL Number
MFCD00006115
Beilstein Number
105781
PubChem SID
24885880
24847782
160993143
PubChem CID
18922

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.18070029  LogD (pH = 7.4) 0.18110052 
Log P 0.18110563  Molar Refractivity 27.3138 cm3
Polarizability 10.299117 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
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Light Yellow Oil expand Show data source
Boiling Point
141-142 °C(lit.) expand Show data source
141-142°C expand Show data source
141-142°C expand Show data source
Flash Point
104 °F expand Show data source
40 °C expand Show data source
40.5°C expand Show data source
40°C(104°F) expand Show data source
Density
1.03 g/ml expand Show data source
1.030 expand Show data source
1.031 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4960 expand Show data source
n20/D 1.496 expand Show data source
n20/D 1.496(lit.) expand Show data source
Hydrophobicity(logP)
0.187 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10 expand Show data source
R:10-36/37/38 expand Show data source
Safety Statements
16 expand Show data source
S:9-16-25-26-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
128 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H6N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216762 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151674 external link
1 ml = approx. 1.03 g
Sigma Aldrich - 127493 external link
Packaging
10 g in glass bottle
Sigma Aldrich - 69080 external link
Caution
may discolor to yellow on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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