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55589-47-4 molecular structure
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3-methylpyridine-2-carbaldehyde

ChemBase ID: 18000
Molecular Formular: C7H7NO
Molecular Mass: 121.13658
Monoisotopic Mass: 121.05276385
SMILES and InChIs

SMILES:
c1(ncccc1C)C=O
Canonical SMILES:
O=Cc1ncccc1C
InChI:
InChI=1S/C7H7NO/c1-6-3-2-4-8-7(6)5-9/h2-5H,1H3
InChIKey:
JDYVLWWFVYNMTN-UHFFFAOYSA-N

Cite this record

CBID:18000 http://www.chembase.cn/molecule-18000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine-2-carbaldehyde
IUPAC Traditional name
3-methylpyridine-2-carbaldehyde
Synonyms
3-Methyl-pyridine-2-carbaldehyde
3-Methylpicolinaldehyde
2-Formyl-3-methylpyridine
3-Methylpyridine-2-carboxaldehyde
3-Methylpyridine-2-carbaldehyde
3-Methylpyridine-2-carboxaldehyde
3-METHYL-2-PYRIDINECARBOXALDEHYDE
3-Methylpicolinaldehyde
3-甲基吡啶-2-甲醛
3-甲基-2-吡啶醛
CAS Number
55589-47-4
MDL Number
MFCD02181144
PubChem SID
160981307
PubChem CID
1501874

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.642078  LogD (pH = 7.4) 1.6558614 
Log P 1.6560402  Molar Refractivity 35.1411 cm3
Polarizability 13.09276 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
163.4 °F expand Show data source
73 °C expand Show data source
73.9°C expand Show data source
73°C(163°F) expand Show data source
Density
1.0795 expand Show data source
1.08 expand Show data source
1.080 g/mL at 25 °C expand Show data source
Refractive Index
1.538 expand Show data source
n20/D 1.538 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37-60 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699071 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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