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CAS 20098-48-0 3,4,5-Trichloronitrobenzene molecular structure lightbox
CAS RN: 20098-48-0

3,4,5-Trichloronitrobenzene

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250427 100g In stock Inquiry
Batchno.20260503 25g In stock Inquiry
Batchno.20251218 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-094823
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20098-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

20098-48-0 / 1,2,3-trichloro-5-nitrobenzene

Standard CAS: 20098-48-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
20098-48-0
Multi CAS
No
Molecular Formula
C6H2Cl3NO2
Molecular Weight
226.400000
Exact Mass
224.915111
SMILES
C1=C(C=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
InChIKey
HHLCSFGOTLUREE-UHFFFAOYSA-N

Physical Properties

Melting Point
162.5 °F (NTP, 1992)
Density
1.807 (NTP, 1992) - Denser than water; will sink
Physical Description
3,4,5-trichloronitrobenzene appears as pale-yellow crystals or yellow crystalline solid. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.13
TPSA
43.14

LogP / Solubility

WLOGP
3.56
MLOGP
3.13
XLogP3
3.9
Consensus LogP
3.53
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.58

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
Signal
Warning
GHS Hazard Statements
H302 (54.2%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (53%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (53%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (53%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (53%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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