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879326-81-5 molecular structure
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3-chloro-5-(dimethoxymethyl)pyridine

ChemBase ID: 22336
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
c1c(cc(cn1)C(OC)OC)Cl
Canonical SMILES:
COC(c1cncc(c1)Cl)OC
InChI:
InChI=1S/C8H10ClNO2/c1-11-8(12-2)6-3-7(9)5-10-4-6/h3-5,8H,1-2H3
InChIKey:
PHIZFDWNWYNBNG-UHFFFAOYSA-N

Cite this record

CBID:22336 http://www.chembase.cn/molecule-22336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-(dimethoxymethyl)pyridine
IUPAC Traditional name
3-chloro-5-(dimethoxymethyl)pyridine
Synonyms
3-Chloro-5-dimethoxymethyl-pyridine
3-Chloro-5-dimethoxymethyl-pyridine
CAS Number
879326-81-5
MDL Number
MFCD08457774
PubChem SID
160985643
PubChem CID
24229180

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5137411  LogD (pH = 7.4) 1.5142903 
Log P 1.5142974  Molar Refractivity 46.0541 cm3
Polarizability 18.25813 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000372 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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