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42885-14-3 molecular structure
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5-methylpyridine-3-carbonitrile

ChemBase ID: 76861
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
n1cc(cc(c1)C)C#N
Canonical SMILES:
Cc1cc(cnc1)C#N
InChI:
InChI=1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
InChIKey:
VDWQWOXVBXURMT-UHFFFAOYSA-N

Cite this record

CBID:76861 http://www.chembase.cn/molecule-76861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylpyridine-3-carbonitrile
IUPAC Traditional name
5-methylpyridine-3-carbonitrile
Synonyms
3-Cyano-5-methylpyridine
5-Methylpyridine-3-carbonitrile
5-Cyano-3-picoline
5-Methylnicotinonitrile
5-Methylnicotinonitrile
5-Methylpyridine-3-carbonitrile
3-Cyano-5-Methylpyridine
5-methylpyridine-3-carbonitrile
3-Cyano-5-methylpyridine
3-氰-5-甲基吡啶
5-甲基烟腈
3-氰基-5-甲基吡啶
CAS Number
42885-14-3
EC Number
255-988-8
MDL Number
MFCD00673151
Beilstein Number
111258
PubChem SID
162041763
24884556
PubChem CID
637838

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1249957  LogD (pH = 7.4) 1.1250898 
Log P 1.125091  Molar Refractivity 34.6639 cm3
Polarizability 13.0247 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
81 - 83°C expand Show data source
82-85°C expand Show data source
83-87 °C expand Show data source
83-87°C expand Show data source
Hydrophobicity(logP)
0.772 expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
22-37/38-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H302-H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% 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 - 661929 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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