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39931-77-6 molecular structure
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ethyl 2-(pyridin-3-yl)acetate

ChemBase ID: 109392
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
CCOC(=O)Cc1cccnc1
Canonical SMILES:
CCOC(=O)Cc1cccnc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
InChIKey:
RPWXYCRIAGBAGY-UHFFFAOYSA-N

Cite this record

CBID:109392 http://www.chembase.cn/molecule-109392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(pyridin-3-yl)acetate
IUPAC Traditional name
ethyl 2-(pyridin-3-yl)acetate
Synonyms
ETHYL 3-PYRIDYLACETATE
Ethyl 3-pyridineacetate
Ethyl 3-pyridylacetate
3-Pyridineacetic acid ethyl ester
3-Pyridylacetic acid ethyl ester
Ethyl 3-pyridineacetate
Ethyl 2-(pyridin-3-yl)acetate
吡啶-3-醋酸乙酯
3-吡啶乙酸乙酯
吡啶-3-乙酸乙酯
CAS Number
39931-77-6
EC Number
254-707-6
MDL Number
MFCD00006411
Beilstein Number
123827
PubChem SID
24894574
162094976
PubChem CID
96490

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.81619114  LogD (pH = 7.4) 0.89489585 
Log P 0.8960237  Molar Refractivity 44.7264 cm3
Polarizability 17.559998 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)
Boiling Point
79-80°C/0.4mm expand Show data source
80 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.086 expand Show data source
1.086 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.500 expand Show data source
n20/D 1.500(lit.) expand Show data source
RTECS
UR8950000 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H11NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210862 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E47255 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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