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31181-89-2 molecular structure
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5-chloropyridine-2-carbaldehyde

ChemBase ID: 43622
Molecular Formular: C6H4ClNO
Molecular Mass: 141.55506
Monoisotopic Mass: 140.99814143
SMILES and InChIs

SMILES:
n1c(C=O)ccc(c1)Cl
Canonical SMILES:
O=Cc1ccc(cn1)Cl
InChI:
InChI=1S/C6H4ClNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
InChIKey:
YYLBDBOSXXSZQQ-UHFFFAOYSA-N

Cite this record

CBID:43622 http://www.chembase.cn/molecule-43622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloropyridine-2-carbaldehyde
IUPAC Traditional name
5-chloropyridine-2-carbaldehyde
Synonyms
5-Chloro-2-formylpyridine
5-Chloropicolinaldehyde
5-Chloropyridine-2-carboxaldehyde
5-Chloro-2-pyridinecarbaldehyde
5-Chloro-2-formylpyridine
CAS Number
31181-89-2
MDL Number
MFCD08277271
PubChem SID
162048385
PubChem CID
10103267

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7466105  LogD (pH = 7.4) 1.7466629 
Log P 1.7466636  Molar Refractivity 34.9047 cm3
Polarizability 13.25588 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
66 - 68 °C expand Show data source
66-68°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
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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