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834884-82-1 molecular structure
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methyl 3-(6-formylpyridin-2-yl)benzoate

ChemBase ID: 142401
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
COC(=O)c1cccc(c1)c1cccc(n1)C=O
Canonical SMILES:
COC(=O)c1cccc(c1)c1cccc(n1)C=O
InChI:
InChI=1S/C14H11NO3/c1-18-14(17)11-5-2-4-10(8-11)13-7-3-6-12(9-16)15-13/h2-9H,1H3
InChIKey:
JDCVVFJRIBJMGT-UHFFFAOYSA-N

Cite this record

CBID:142401 http://www.chembase.cn/molecule-142401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(6-formylpyridin-2-yl)benzoate
IUPAC Traditional name
methyl 3-(6-formylpyridin-2-yl)benzoate
Synonyms
6-(3-(Methoxycarbonyl)phenyl)-2-pyridinecarboxaldehyde
Methyl 3-(6-formyl-2-pyridinyl)benzoate
6-(3-(甲氧羰基)苯基)-2-吡啶甲醛
3-(6-甲酰基-2-吡啶基)苯甲酸甲酯
CAS Number
834884-82-1
MDL Number
MFCD07368906
PubChem SID
24884144
162236631
PubChem CID
16217972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
656089 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1783423  LogD (pH = 7.4) 3.179161 
Log P 3.1791716  Molar Refractivity 66.8894 cm3
Polarizability 26.699827 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-86 °C 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
36/37/38 expand Show data source
Safety Statements
26 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656089 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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