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22876-17-1 molecular structure
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6-amino-2,3-dihydro-1,3-benzoxazol-2-one

ChemBase ID: 24955
Molecular Formular: C7H6N2O2
Molecular Mass: 150.13474
Monoisotopic Mass: 150.04292744
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c(o1)cc(N)cc2
Canonical SMILES:
Nc1ccc2c(c1)oc(=O)[nH]2
InChI:
InChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKey:
STLPJYGZOIEDAJ-UHFFFAOYSA-N

Cite this record

CBID:24955 http://www.chembase.cn/molecule-24955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2,3-dihydro-1,3-benzoxazol-2-one
IUPAC Traditional name
6-amino-3H-1,3-benzoxazol-2-one
Synonyms
6-Amino-2,3-dihydro-2-oxo-1,3-benzoxazole
6-Amino-1,3-benzoxazol-2(3H)-one
6-Amino-2-benzoxazolinone
6-amino-2,3-dihydro-1,3-benzoxazol-2-one
6-氨基-2-苯并噁唑酮
CAS Number
22876-17-1
MDL Number
MFCD18840101
MFCD00463899
PubChem SID
160988262
PubChem CID
826989

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.921376  H Acceptors
H Donor LogD (pH = 5.5) 0.501381 
LogD (pH = 7.4) 0.50144386  Log P 0.5027007 
Molar Refractivity 40.9646 cm3 Polarizability 14.486308 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-209 °C expand Show data source
Hydrophobicity(logP)
-0.069 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717797 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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