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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
879-39-0 / 1,2,3,4-tetrachloro-5-nitrobenzene
Basic Information
CAS
879-39-0
Multi CAS
No
Molecular Formula
C6HCL4NO2
Molecular Weight
260.900000
Exact Mass
260.873189
InChI
InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
InChIKey
MTBYTWZDRVOMBR-UHFFFAOYSA-N
Physical Properties
Melting Point
149 to 153 °F (NTP, 1992)
Boiling Point
66 °C
Physical Description
2,3,4,5-tetrachloronitrobenzene appears as pale yellow crystals. (NTP, 1992)
Pale yellow solid; [CAMEO]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.14
TPSA
43.14
LogP / Solubility
WLOGP
4.21
MLOGP
3.71
XLogP3
4.9
Consensus LogP
4.27
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
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
