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56341-36-7 molecular structure
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1,5-dimethyl-1H-pyrrole-2-carbonitrile

ChemBase ID: 81873
Molecular Formular: C7H8N2
Molecular Mass: 120.15182
Monoisotopic Mass: 120.06874827
SMILES and InChIs

SMILES:
n1(c(ccc1C)C#N)C
Canonical SMILES:
Cn1c(ccc1C)C#N
InChI:
InChI=1S/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3
InChIKey:
DRXOPQFEWDRGKT-UHFFFAOYSA-N

Cite this record

CBID:81873 http://www.chembase.cn/molecule-81873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1H-pyrrole-2-carbonitrile
IUPAC Traditional name
1,5-dimethylpyrrole-2-carbonitrile
Synonyms
1,5-Dimethyl-1H-pyrrole-2-carbonitrile
1,5-Dimethyl-2-pyrrolecarbonitrile
1,5-二甲基-2-吡咯甲腈
CAS Number
56341-36-7
EC Number
260-120-6
MDL Number
MFCD00003086
PubChem SID
24851916
162068992
PubChem CID
91812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2524647  LogD (pH = 7.4) 1.2524647 
Log P 1.2524647  Molar Refractivity 36.4623 cm3
Polarizability 13.392098 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54 - 56°C expand Show data source
54-56 °C(lit.) expand Show data source
54-56°C expand Show data source
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Hydrophobicity(logP)
1.276 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
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
null% expand Show data source
Empirical Formula (Hill Notation)
C7H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 199427 external link
Packaging
50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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