1,4-Benzenedicarbonyl dichloride

CAS Number: 100-20-9
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O=C(c(cc1)ccc1C(Cl)=O)Cl
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: low
Formula
C8H4O2Cl2
Molecular Weight
203.024
Drug-likeness
-10.706
CAS
100-20-9
InChI key
LXEJRKJRKIFVNY-UHFFFAOYSA-N
SMILES
O=C(c(cc1)ccc1C(Cl)=O)Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: high
PropertyValue
CAS Number 100-20-9
Molecule Name 1,4-Benzenedicarbonyl dichloride
Molecular Formula C8H4O2Cl2
SMILES O=C(c(cc1)ccc1C(Cl)=O)Cl
InChI InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
InChI Key LXEJRKJRKIFVNY-UHFFFAOYSA-N
CanonicalSyTyLFy 9dfae119921df8ca
TotalMolweight 203.024
Molecular Weight 203.024
MonoisotopicMass 201.958834
CLogP 1.506
CLogS -4.308
H Acceptors 2
TotalSurfaceArea 139.6
Relative PSA 0.18682
PolarSurfaceArea 34.14
Drug-likeness -10.706
Mutagenic high
Tumorigenic none
Reproductive Effective high
Irritant low
Nasty Functions acyl-halogenide type; allyl/benz
Shape Index 0.66667
Molecula Flexibility 0.43669
Molecular Complexity 0.58773
Fragments 1
Non HAtoms 12
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Symmetricatoms 7

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