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26518-71-8 molecular structure
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6-acetyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 150290
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
CC(=O)c1ccc2c(c1)NC(=O)CO2
Canonical SMILES:
O=C1COc2c(N1)cc(cc2)C(=O)C
InChI:
InChI=1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
InChIKey:
BKJFWHFUERNXLJ-UHFFFAOYSA-N

Cite this record

CBID:150290 http://www.chembase.cn/molecule-150290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-acetyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-acetyl-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-acetyl-2H-1,4-benzoxazin-3(4H)-one
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
6-乙酰基-2H-1,4-苯并噁嗪-3(4H)-酮
CAS Number
26518-71-8
MDL Number
MFCD01321313
PubChem SID
162244451
24871136
PubChem CID
3641956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3641956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.49007  H Acceptors
H Donor LogD (pH = 5.5) 0.31226104 
LogD (pH = 7.4) 0.31222793  Log P 0.31226146 
Molar Refractivity 51.2279 cm3 Polarizability 18.924711 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-195 °C(lit.) expand Show data source
193-199°C expand Show data source
Hydrophobicity(logP)
0.769 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475491 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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