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20970-75-6 molecular structure
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3-methylpyridine-2-carbonitrile

ChemBase ID: 67342
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1(c(cccn1)C)C#N
Canonical SMILES:
N#Cc1ncccc1C
InChI:
InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
InChIKey:
WBXZCDIZXWDPBL-UHFFFAOYSA-N

Cite this record

CBID:67342 http://www.chembase.cn/molecule-67342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine-2-carbonitrile
IUPAC Traditional name
3-methylpyridine-2-carbonitrile
Synonyms
3-Methylpicolinonitrile
3-methylpicolinonitrile
2-Cyano-3-picoline
2-Cyano-3-methylpyridine
2-Cyano-3-methylpyridine
2-Cyano-3-methylpyridine
3-Methylpicolinonitrile
3-Methylpyridine-2-carbonitrile
3-甲基氰基吡啶
2-氰基-3-甲基吡啶
CAS Number
20970-75-6
EC Number
244-131-3
MDL Number
MFCD00190585
Beilstein Number
112001
PubChem SID
24873652
162033077
PubChem CID
819928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5108986  LogD (pH = 7.4) 1.5109408 
Log P 1.5109413  Molar Refractivity 34.2919 cm3
Polarizability 13.03056 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 87°C expand Show data source
83-87 °C(lit.) expand Show data source
83-87°C expand Show data source
84-87°C expand Show data source
Boiling Point
141°C/38mm expand Show data source
141°C/38mm expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
115°C(239°F) expand Show data source
230 °F expand Show data source
Hydrophobicity(logP)
0.972 expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 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
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280F-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 512737 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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