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3998-90-1 molecular structure
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methyl 6-chloro-2-methylpyridine-4-carboxylate

ChemBase ID: 92177
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
n1c(cc(cc1C)C(=O)OC)Cl
Canonical SMILES:
COC(=O)c1cc(C)nc(c1)Cl
InChI:
InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
InChIKey:
BDWMGYZSQKGUFA-UHFFFAOYSA-N

Cite this record

CBID:92177 http://www.chembase.cn/molecule-92177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-chloro-2-methylpyridine-4-carboxylate
methyl 2-chloro-6-methylpyridine-4-carboxylate
IUPAC Traditional name
methyl 6-chloro-2-methylpyridine-4-carboxylate
methyl 2-chloro-6-methylpyridine-4-carboxylate
Synonyms
Methyl 2-chloro-6-picoline-4-carboxylate
Methyl 2-chloro-6-methylpyridine-4-carboxylate
2-Chloro-4-(methoxycarbonyl)-6-methylpyridine
Methyl 2-chloro-6-methylisonicotinate 97%
Methyl 2-chloro-6-methylisonicotinate
Methyl 2-chloro-6-methylpyridine-4-carboxylate
2-氯-6-甲基异烟酸甲酯
2-氯-6-甲基吡啶-4-羧酸甲酯
CAS Number
3998-90-1
MDL Number
MFCD04038391
PubChem SID
162078875
24883661
PubChem CID
2759833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7146395  LogD (pH = 7.4) 1.7146423 
Log P 1.7146424  Molar Refractivity 46.384 cm3
Polarizability 17.61029 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
58-62 °C(lit.) expand Show data source
58-62°C expand Show data source
Boiling Point
124-125 °C/7 mmHg(lit.) expand Show data source
124-125°C/7mm expand Show data source
Storage Warning
Irritant/Corrosive/Store under Argon/Keep Cold 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
37/38-41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 649481 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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