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136590-83-5 molecular structure
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3,5-dichloropyridine-4-carbaldehyde

ChemBase ID: 89113
Molecular Formular: C6H3Cl2NO
Molecular Mass: 176.00012
Monoisotopic Mass: 174.95916908
SMILES and InChIs

SMILES:
n1cc(c(c(c1)Cl)C=O)Cl
Canonical SMILES:
O=Cc1c(Cl)cncc1Cl
InChI:
InChI=1S/C6H3Cl2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
InChIKey:
RBFNWOINNIOZKR-UHFFFAOYSA-N

Cite this record

CBID:89113 http://www.chembase.cn/molecule-89113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloropyridine-4-carbaldehyde
IUPAC Traditional name
3,5-dichloropyridine-4-carbaldehyde
Synonyms
3,5-Dichloropyridine-4-carboxaldehyde
3,5-Dichloro-4-formylpyridine
3,5-Dichloroisonicotinaldehyde
3,5-DICHLORO-4-PYRIDINECARBOXALDEHYDE
3,5-Dichloro-4-pyridinecarboxaldehyde
3,5-二氯吡啶-4-甲醛
CAS Number
136590-83-5
MDL Number
MFCD04039921
PubChem SID
24880644
162075997
PubChem CID
2762988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6761636  LogD (pH = 7.4) 1.6761651 
Log P 1.6761651  Molar Refractivity 40.0947 cm3
Polarizability 15.245216 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-79 °C(lit.) expand Show data source
75-79°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3Cl2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 572470 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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