CAS RN: 933-75-5
2,3,6-Trichlorophenol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260201 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: ICTT1114
- Purity/Analytical Methods: >98.0%(GC)(T)
933-75-5 / 2,3,6-trichlorophenol
Basic Information
CAS
933-75-5
Multi CAS
No
Molecular Formula
C6H3CL3O
Molecular Weight
197.400000
Exact Mass
195.924948
InChI
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey
XGCHAIDDPMFRLJ-UHFFFAOYSA-N
Physical Properties
Melting Point
131 to 135 °F (NTP, 1992)
58 °C
101 °C
Boiling Point
487 °F at 760 mmHg (NTP, 1992)
272 °C
Physical Description
2,3,6-trichlorophenol appears as colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg. (NTP, 1992)
Colorless solid; [ICSC] May also be in the form of purple solid; [CAMEO] White to brown solid with a pungent phenolic odor;
COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR.
Appearance
NEEDLES FROM DILUTE ALCOHOL, PETROLEUM ETHER
Colorless needles
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.14
TPSA
20.23
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
3.8
Consensus LogP
3.37
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
