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249291-79-0 molecular structure
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6-chloro-3-iodo-2-methylpyridine

ChemBase ID: 71287
Molecular Formular: C6H5ClIN
Molecular Mass: 253.46807
Monoisotopic Mass: 252.91552485
SMILES and InChIs

SMILES:
n1c(c(ccc1Cl)I)C
Canonical SMILES:
Clc1ccc(c(n1)C)I
InChI:
InChI=1S/C6H5ClIN/c1-4-5(8)2-3-6(7)9-4/h2-3H,1H3
InChIKey:
AUYZDTDTYCKNNX-UHFFFAOYSA-N

Cite this record

CBID:71287 http://www.chembase.cn/molecule-71287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3-iodo-2-methylpyridine
IUPAC Traditional name
6-chloro-3-iodo-2-methylpyridine
Synonyms
6-Chloro-3-iodo-2-methylpyridine
6-Chloro-3-iodo-2-picoline
6-Chloro-3-iodo-2-methylpyridine
6-氯-3-碘-2-甲基吡啶
CAS Number
249291-79-0
MDL Number
MFCD09037461
PubChem SID
162036877
PubChem CID
42553056

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.640107  LogD (pH = 7.4) 2.6401098 
Log P 2.6401098  Molar Refractivity 47.7212 cm3
Polarizability 18.43466 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
30-33°C expand Show data source
Hydrophobicity(logP)
2.793 expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A 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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