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15997-89-4 molecular structure
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5,6-dichloro-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 149872
Molecular Formular: C8H3Cl2NO2
Molecular Mass: 216.02092
Monoisotopic Mass: 214.9540837
SMILES and InChIs

SMILES:
c1c2c(cc(c1Cl)Cl)C(=O)NC2=O
Canonical SMILES:
O=C1NC(=O)c2c1cc(Cl)c(c2)Cl
InChI:
InChI=1S/C8H3Cl2NO2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
InChIKey:
QJPBDGMPYPSJSF-UHFFFAOYSA-N

Cite this record

CBID:149872 http://www.chembase.cn/molecule-149872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dichloro-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
5,6-dichloro-2H-isoindole-1,3-dione
Synonyms
4,5-Dichlorophthalimide
4,5-DICHLOROPHTHALIMIDE
4,5-二氯酞酰亚胺
CAS Number
15997-89-4
MDL Number
MFCD00015886
PubChem SID
24866447
162244034
PubChem CID
251543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 251543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.285975  H Acceptors
H Donor LogD (pH = 5.5) 1.9007704 
LogD (pH = 7.4) 1.8490285  Log P 1.9015124 
Molar Refractivity 48.9244 cm3 Polarizability 18.113394 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217-219 °C(lit.) 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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C8H3Cl2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 422665 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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