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13610-81-6 molecular structure
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2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetaldehyde

ChemBase ID: 144104
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
c1ccc2c(c1)n(c(=O)o2)CC=O
Canonical SMILES:
O=CCn1c(=O)oc2c1cccc2
InChI:
InChI=1S/C9H7NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
InChIKey:
WQBHOOOBGMMTRI-UHFFFAOYSA-N

Cite this record

CBID:144104 http://www.chembase.cn/molecule-144104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetaldehyde
IUPAC Traditional name
2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde
Synonyms
(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde
CAS Number
13610-81-6
MDL Number
MFCD09864427
PubChem SID
162238321
PubChem CID
22405549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22405549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.950893  H Acceptors
H Donor LogD (pH = 5.5) 0.51505977 
LogD (pH = 7.4) 0.51505977  Log P 0.51505977 
Molar Refractivity 44.5393 cm3 Polarizability 17.10798 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C9H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00550 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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