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111795-99-4 molecular structure
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2-(6-methoxy-3-nitropyridin-2-yl)acetonitrile

ChemBase ID: 141043
Molecular Formular: C8H7N3O3
Molecular Mass: 193.15948
Monoisotopic Mass: 193.0487411
SMILES and InChIs

SMILES:
COc1ccc(c(n1)CC#N)[N+](=O)[O-]
Canonical SMILES:
N#CCc1nc(OC)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3
InChIKey:
KOOPAOCWSWOMQI-UHFFFAOYSA-N

Cite this record

CBID:141043 http://www.chembase.cn/molecule-141043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-methoxy-3-nitropyridin-2-yl)acetonitrile
IUPAC Traditional name
2-(6-methoxy-3-nitropyridin-2-yl)acetonitrile
Synonyms
2-(3-nitro-6-methoxypyrid-2-yl)acetonitrile
(6-Methoxy-3-nitro-2-pyridyl)acetonitrile
6-Methoxy-3-nitropyridine-2-acetonitrile
(6-甲氧基-3-硝基-2-吡啶基)乙腈
6-甲氧基-3-硝基吡啶-2-乙腈
CAS Number
111795-99-4
MDL Number
MFCD00277091
PubChem SID
162235279
PubChem CID
639510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 639510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.501436  H Acceptors
H Donor LogD (pH = 5.5) 1.2138481 
LogD (pH = 7.4) 1.2104698  Log P 1.2138913 
Molar Refractivity 46.9132 cm3 Polarizability 17.464722 Å3
Polar Surface Area 89.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-122 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
25-41 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H7N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701513 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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