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132308-19-1 molecular structure
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methyl 5-chloropyridine-2-carboxylate

ChemBase ID: 51516
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
n1c(C(=O)OC)ccc(c1)Cl
Canonical SMILES:
COC(=O)c1ccc(cn1)Cl
InChI:
InChI=1S/C7H6ClNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
InChIKey:
QHFFLLBWCXVJGO-UHFFFAOYSA-N

Cite this record

CBID:51516 http://www.chembase.cn/molecule-51516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloropyridine-2-carboxylate
IUPAC Traditional name
methyl 5-chloropyridine-2-carboxylate
Synonyms
Methyl 5-chloro-2-pyridinecarboxylate
5-CHLOROPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
Methyl 5-chloropyridine-2-carboxylate
CAS Number
132308-19-1
MDL Number
MFCD09702466
PubChem SID
162056279
PubChem CID
11298216

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.548943  LogD (pH = 7.4) 1.5489453 
Log P 1.5489453  Molar Refractivity 40.3592 cm3
Polarizability 15.821242 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 82 °C expand Show data source
80-82°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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