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446866-83-7 molecular structure
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3-(morpholin-4-ylmethyl)benzaldehyde

ChemBase ID: 30895
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1(Cc2cc(C=O)ccc2)CCOCC1
Canonical SMILES:
O=Cc1cccc(c1)CN1CCOCC1
InChI:
InChI=1S/C12H15NO2/c14-10-12-3-1-2-11(8-12)9-13-4-6-15-7-5-13/h1-3,8,10H,4-7,9H2
InChIKey:
KMYNYFKOOXFQGB-UHFFFAOYSA-N

Cite this record

CBID:30895 http://www.chembase.cn/molecule-30895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholin-4-ylmethyl)benzaldehyde
IUPAC Traditional name
3-(morpholin-4-ylmethyl)benzaldehyde
Synonyms
3-(morpholin-4-ylmethyl)benzaldehyde
3-(morpholinomethyl)benzaldehyde
3-Morpholin-4-ylmethyl-benzaldehyde
3-(Morpholin-4-ylmethyl)benzaldehyde 95+%
CAS Number
446866-83-7
MDL Number
MFCD07782413
PubChem SID
160994202
PubChem CID
7164603

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.87824184  LogD (pH = 7.4) 1.3957522 
Log P 1.4086444  Molar Refractivity 60.2592 cm3
Polarizability 22.913801 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-64°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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