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517-22-6 molecular structure
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3-ethyl-2,4-dimethyl-1H-pyrrole

ChemBase ID: 92992
Molecular Formular: C8H13N
Molecular Mass: 123.19552
Monoisotopic Mass: 123.10479942
SMILES and InChIs

SMILES:
[nH]1cc(c(c1C)CC)C
Canonical SMILES:
CCc1c(C)c[nH]c1C
InChI:
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
InChIKey:
ZEBBLOXDLGIMEG-UHFFFAOYSA-N

Cite this record

CBID:92992 http://www.chembase.cn/molecule-92992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-2,4-dimethyl-1H-pyrrole
IUPAC Traditional name
3-ethyl-2,4-dimethyl-1H-pyrrole
Synonyms
2,4-Dimethyl-3-ethylpyrrole
Kryptopyrrole
3-Ethyl-2,4-dimethylpyrrole
2,4-DIMETHYL-3-ETHYLPYRROLE
2,4-Dimethyl-3-ethylpyrrole 98%
3-乙基-2,4-二甲基吡咯
隐吡咯
2,4-二甲基-3-乙基吡咯
CAS Number
517-22-6
EC Number
208-234-7
MDL Number
MFCD00005222
Beilstein Number
107089
PubChem SID
162079690
24893486
24865068
PubChem CID
10600

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.282375  H Acceptors
H Donor LogD (pH = 5.5) 2.7241027 
LogD (pH = 7.4) 2.7241027  Log P 2.7241027 
Molar Refractivity 40.6499 cm3 Polarizability 15.1860895 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
197 °C/710 mmHg(lit.) expand Show data source
197°C/710mm expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
Density
0.913 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.496(lit.) expand Show data source
n20/D 1.498 expand Show data source
RTECS
UX9629500 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
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
26-36 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H13N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210070 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D158402 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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