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4743-17-3 molecular structure
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6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

ChemBase ID: 87193
Molecular Formular: C8H4ClNO3
Molecular Mass: 197.57526
Monoisotopic Mass: 196.98797067
SMILES and InChIs

SMILES:
o1c(=O)c2cc(ccc2[nH]c1=O)Cl
Canonical SMILES:
Clc1ccc2c(c1)c(=O)oc(=O)[nH]2
InChI:
InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKey:
MYQFJMYJVJRSGP-UHFFFAOYSA-N

Cite this record

CBID:87193 http://www.chembase.cn/molecule-87193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC Traditional name
6-chloro-1H-3,1-benzoxazine-2,4-dione
Synonyms
6-Chloro-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione
5-Chloroisatoic anhydride 97%
5-Chloroisatoic anhydride
6-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione
6-氯-1,2-二氢-4H-3,1-苯并噁嗪-2,4-二酮
5-氯靛红酸酐
CAS Number
4743-17-3
EC Number
225-255-7
MDL Number
MFCD00006701
PubChem SID
24892729
162074309
PubChem CID
78480

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.381401  H Acceptors
H Donor LogD (pH = 5.5) 2.0800986 
LogD (pH = 7.4) 2.075869  Log P 2.0801528 
Molar Refractivity 46.6311 cm3 Polarizability 17.229721 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
300 °C (dec.)(lit.) expand Show data source
300(dec.)°C expand Show data source
Partition Coefficient
1.5 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
97% expand Show data source
Empirical Formula (Hill Notation)
C8H4ClNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C48104 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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