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CAS 18984-21-9 2,4-DICHLORO-OMEGA-NITROSTYRENE molecular structure lightbox
CAS RN: 18984-21-9

2,4-DICHLORO-OMEGA-NITROSTYRENE

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2 package records2 with current stock1 grade group
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Batchno.20260109 1g In stock Inquiry
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  • Product code: starshine_CAS18984-21-9
  • Purity/Analytical Methods: >99.0%
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18984-21-9 / 2,4-dichloro-1-[(E)-2-nitroethenyl]benzene

Standard CAS: 18984-21-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18984-21-9
Multi CAS
No
Molecular Formula
C8H5Cl2NO2
Molecular Weight
218.030000
Exact Mass
216.969734
SMILES
C1=CC(=C(C=C1Cl)Cl)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H/b4-3+
InChIKey
LIWIJBBAMBDXME-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.49
TPSA
43.14

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501

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