Benzenediazonium, 3-chloro-, chloride

CAS Number: 100-77-6
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N#[N+]c1cccc(Cl)c1.[Cl-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C6H4N2Cl.Cl
Molecular Weight
139.565
Drug-likeness
-4.1248
CAS
100-77-6
InChI key
RLNNKLNZXOUFDY-UHFFFAOYSA-M
SMILES
N#[N+]c1cccc(Cl)c1.[Cl-]
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-77-6
Molecule Name Benzenediazonium, 3-chloro-, chloride
Molecular Formula C6H4N2Cl.Cl
SMILES N#[N+]c1cccc(Cl)c1.[Cl-]
InChI InChI=1S/C6H4ClN2.ClH/c7-5-2-1-3-6(4-5)9-8;/h1-4H;1H/q+1;/p-1
InChI Key RLNNKLNZXOUFDY-UHFFFAOYSA-M
CanonicalSyTyLFy 99b47a4b4edb9b9e
TotalMolweight 175.018
Molecular Weight 139.565
MonoisotopicMass 139.0063
CLogP 2.024
CLogS -3.02
H Acceptors 2
TotalSurfaceArea 113.25
Relative PSA 0.27656
PolarSurfaceArea 28.15
Drug-likeness -4.1248
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecular Complexity 0.67701
Fragments 2
Non HAtoms 9
NonCHAtoms 3
Electronegative Atoms 3
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6

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