4-Nitrobenzyl chloride

CAS Number: 100-14-1
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[O-][N+](c1ccc(CCl)cc1)=O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: low
Formula
C7H6NO2Cl
Molecular Weight
171.583
Drug-likeness
-7.5061
CAS
100-14-1
InChI key
KGCNHWXDPDPSBV-UHFFFAOYSA-N
SMILES
[O-][N+](c1ccc(CCl)cc1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: low | Reproductive effective: high
PropertyValue
CAS Number 100-14-1
Molecule Name 4-Nitrobenzyl chloride
Molecular Formula C7H6NO2Cl
SMILES [O-][N+](c1ccc(CCl)cc1)=O
InChI InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChI Key KGCNHWXDPDPSBV-UHFFFAOYSA-N
CanonicalSyTyLFy d71640b8d1f22286
TotalMolweight 171.583
Molecular Weight 171.583
MonoisotopicMass 171.008706
CLogP 1.2721
CLogS -3.194
H Acceptors 3
TotalSurfaceArea 126.11
Relative PSA 0.24122
PolarSurfaceArea 45.82
Drug-likeness -7.5061
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant low
Nasty Functions allyl/benzyl chloride; aromatic
Shape Index 0.72727
Molecula Flexibility 0.45186
Molecular Complexity 0.64378
Fragments 1
Non HAtoms 11
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2
AcidicOxygens 1

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