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73781-91-6 molecular structure
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methyl 6-chloropyridine-3-carboxylate

ChemBase ID: 34836
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
c1(C(=O)OC)cnc(cc1)Cl
Canonical SMILES:
COC(=O)c1ccc(nc1)Cl
InChI:
InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
InChIKey:
RMEDXVIWDFLGES-UHFFFAOYSA-N

Cite this record

CBID:34836 http://www.chembase.cn/molecule-34836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-chloropyridine-3-carboxylate
IUPAC Traditional name
methyl 6-chloropyridine-3-carboxylate
Synonyms
Methyl 6-chloronicotinate
Methyl 6-chloropyridine-3-carboxylate
6-Chloronicotinic acid methyl ester
Methyl 6-chloronicotinate
Methyl 6-chloro-3-picolinate
Methyl 6-chloronicotinate
Methyl 6-chloropyridine-3-carboxylate
methyl 6-chloropyridine-3-carboxylate
6-溴烟酸甲酯
6-氯-3-吡啶甲酸甲酯
6-氯尼古丁酸甲酯
6-氯吡啶-3-甲酸甲酯
CAS Number
73781-91-6
MDL Number
MFCD00023420
Beilstein Number
128648
PubChem SID
160998143
24882393
PubChem CID
254249

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.583272  LogD (pH = 7.4) 1.5832722 
Log P 1.5832722  Molar Refractivity 41.7925 cm3
Polarizability 15.860774 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
83-88°C expand Show data source
86-90 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.509 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
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
H317-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631175 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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