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CAS 18708-70-8 2,4,6-Trichloronitrobenzene molecular structure lightbox
CAS RN: 18708-70-8

2,4,6-Trichloronitrobenzene

  • Product code: SSC-086926
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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 18708-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

18708-70-8 / 1,3,5-trichloro-2-nitrobenzene

Standard CAS: 18708-70-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18708-70-8
Multi CAS
No
Molecular Formula
C6H2Cl3NO2
Molecular Weight
226.400000
Exact Mass
224.915111
SMILES
C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
InChIKey
AEBJDOTVYMITIA-UHFFFAOYSA-N

Physical Properties

Melting Point
160 °F (NTP, 1992)
Physical Description
2,4,6-trichloronitrobenzene appears as needles in alcohol or light beige crystals. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (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
3.6
Consensus LogP
3.43
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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (88.6%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (88.6%): Toxic if inhaled [Danger Acute toxicity, inhalation] H373 (88.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501

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