4-Nitrobenzylbromide

CAS Number: 100-11-8
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[O-][N+](c1ccc(CBr)cc1)=O
Molecule Information
Mutagenic: low Tumorigenic: high Irritant: none
Formula
C7H6NO2Br
Molecular Weight
216.034
Drug-likeness
-13.162
CAS
100-11-8
InChI key
VOLRSQPSJGXRNJ-UHFFFAOYSA-N
SMILES
[O-][N+](c1ccc(CBr)cc1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
low
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: high
PropertyValue
CAS Number 100-11-8
Molecule Name 4-Nitrobenzylbromide
Molecular Formula C7H6NO2Br
SMILES [O-][N+](c1ccc(CBr)cc1)=O
InChI InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChI Key VOLRSQPSJGXRNJ-UHFFFAOYSA-N
CanonicalSyTyLFy 9c1b67d0ea9a4302
TotalMolweight 216.034
Molecular Weight 216.034
MonoisotopicMass 214.95819
CLogP 1.4031
CLogS -3.336
H Acceptors 3
TotalSurfaceArea 129.32
Relative PSA 0.23523
PolarSurfaceArea 45.82
Drug-likeness -13.162
Mutagenic low
Tumorigenic high
Reproductive Effective high
Irritant none
Nasty Functions prim. alkyl-bromide/iodide; arom
Shape Index 0.72727
Molecula Flexibility 0.42202
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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