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54221-96-4 molecular structure
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6-(hydroxymethyl)pyridine-2-carbaldehyde

ChemBase ID: 90301
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
n1c(cccc1CO)C=O
Canonical SMILES:
OCc1cccc(n1)C=O
InChI:
InChI=1S/C7H7NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-4,10H,5H2
InChIKey:
USGRADVWEOYHGX-UHFFFAOYSA-N

Cite this record

CBID:90301 http://www.chembase.cn/molecule-90301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(hydroxymethyl)pyridine-2-carbaldehyde
IUPAC Traditional name
6-(hydroxymethyl)pyridine-2-carbaldehyde
Synonyms
6-Methoxypicolinaldehyde
2-Formyl-6-methoxypyridine
6-Methoxypyridine-2-carboxaldehyde
2-Formyl-6-(hydroxymethyl)pyridine
(6-Formylpyridin-2-yl)methanol
6-(Hydroxymethyl)pyridine-2-carboxaldehyde
6-甲氧基吡啶-2-甲醛
CAS Number
54221-96-4
39621-11-9
MDL Number
MFCD10700214
MFCD05664030
PubChem SID
162077122
PubChem CID
12186384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12186384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.146096  H Acceptors
H Donor LogD (pH = 5.5) 0.45500264 
LogD (pH = 7.4) 0.45671895  Log P 0.45674098 
Molar Refractivity 36.3936 cm3 Polarizability 13.803405 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5310 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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