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26518-76-3 molecular structure
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6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 42499
Molecular Formular: C10H8ClNO3
Molecular Mass: 225.62842
Monoisotopic Mass: 225.0192708
SMILES and InChIs

SMILES:
N1c2cc(C(=O)CCl)ccc2OCC1=O
Canonical SMILES:
ClCC(=O)c1ccc2c(c1)NC(=O)CO2
InChI:
InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKey:
MIAHXWVABDHISZ-UHFFFAOYSA-N

Cite this record

CBID:42499 http://www.chembase.cn/molecule-42499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-(2-chloroacetyl)-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-(2-Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one
6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one
6-(2-chloroacetyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
6-(氯乙酰基)-2H-1,4-苯并噁嗪-3(4H)-酮
CAS Number
26518-76-3
MDL Number
MFCD01321312
PubChem SID
162047262
24871135
PubChem CID
2764458

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.48561  H Acceptors
H Donor LogD (pH = 5.5) 0.84960485 
LogD (pH = 7.4) 0.8495714  Log P 0.84960526 
Molar Refractivity 55.9811 cm3 Polarizability 20.814419 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
228 - 230°C expand Show data source
228 °C expand Show data source
228°C expand Show data source
228-230 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.882 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H8ClNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475483 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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