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63585-69-3 molecular structure
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2-methyl-3-nitropyridine hydrochloride

ChemBase ID: 67577
Molecular Formular: C6H7ClN2O2
Molecular Mass: 174.58498
Monoisotopic Mass: 174.01960515
SMILES and InChIs

SMILES:
c1(c(cccn1)[N+](=O)[O-])C.Cl
Canonical SMILES:
[O-][N+](=O)c1cccnc1C.Cl
InChI:
InChI=1S/C6H6N2O2.ClH/c1-5-6(8(9)10)3-2-4-7-5;/h2-4H,1H3;1H
InChIKey:
ZLRKGYBGDBXGKS-UHFFFAOYSA-N

Cite this record

CBID:67577 http://www.chembase.cn/molecule-67577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-nitropyridine hydrochloride
IUPAC Traditional name
2-methyl-3-nitropyridine hydrochloride
Synonyms
2-Methyl-3-nitropyridine hydrochloride
3-Nitro-2-picoline hydrochloride
CAS Number
63585-69-3
MDL Number
MFCD04114123
PubChem SID
162033312
PubChem CID
2762799

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.826902  LogD (pH = 7.4) 0.8269274 
Log P 0.8269277  Molar Refractivity 34.8131 cm3
Polarizability 13.108311 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-167°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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