Benzaldehyde

CAS Number: 100-52-7
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O=Cc1ccccc1
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C7H6O
Molecular Weight
106.124
Drug-likeness
-4.225
CAS
100-52-7
InChI key
HUMNYLRZRPPJDN-UHFFFAOYSA-N
SMILES
O=Cc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-52-7
Molecule Name Benzaldehyde
Molecular Formula C7H6O
SMILES O=Cc1ccccc1
InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI Key HUMNYLRZRPPJDN-UHFFFAOYSA-N
CanonicalSyTyLFy 2b88b3558b676151
TotalMolweight 106.124
Molecular Weight 106.124
MonoisotopicMass 106.041865
CLogP 1.5929
CLogS -1.94
H Acceptors 1
TotalSurfaceArea 92.8
Relative PSA 0.14052
PolarSurfaceArea 17.07
Drug-likeness -4.225
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecula Flexibility 0.30041
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Symmetricatoms 2

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