Benzonitrile

CAS Number: 100-47-0
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N#Cc1ccccc1
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: high
Formula
C7H5N
Molecular Weight
103.124
Drug-likeness
-6.0498
CAS
100-47-0
InChI key
JFDZBHWFFUWGJE-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-47-0
Molecule Name Benzonitrile
Molecular Formula C7H5N
SMILES N#Cc1ccccc1
InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChI Key JFDZBHWFFUWGJE-UHFFFAOYSA-N
CanonicalSyTyLFy 3ae6722557a88a48
TotalMolweight 103.124
Molecular Weight 103.124
MonoisotopicMass 103.042199
CLogP 1.4952
CLogS -2.389
H Acceptors 1
TotalSurfaceArea 94.97
Relative PSA 0.14278
PolarSurfaceArea 23.79
Drug-likeness -6.0498
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Symmetricatoms 2

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