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101990-72-1 molecular structure
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2,6-dichloro-4-(chloromethyl)pyridine

ChemBase ID: 66039
Molecular Formular: C6H4Cl3N
Molecular Mass: 196.46166
Monoisotopic Mass: 194.94093217
SMILES and InChIs

SMILES:
n1c(cc(cc1Cl)CCl)Cl
Canonical SMILES:
ClCc1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C6H4Cl3N/c7-3-4-1-5(8)10-6(9)2-4/h1-2H,3H2
InChIKey:
UYBVOPLURVHJOX-UHFFFAOYSA-N

Cite this record

CBID:66039 http://www.chembase.cn/molecule-66039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-(chloromethyl)pyridine
IUPAC Traditional name
2,6-dichloro-4-(chloromethyl)pyridine
Synonyms
2,6-Dichloro-4-(chloromethyl)pyridine
CAS Number
101990-72-1
MDL Number
MFCD03783562
PubChem SID
162031778
PubChem CID
2794626

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.991259  LogD (pH = 7.4) 2.991259 
Log P 2.991259  Molar Refractivity 45.5002 cm3
Polarizability 17.075588 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
LMS °C expand Show data source
Hydrophobicity(logP)
2.746 expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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