Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
50-30-6 / 2,6-dichlorobenzoic acid
Basic Information
CAS
50-30-6
Multi CAS
Yes
Molecular Formula
C7H4CL2O2
Molecular Weight
191.010000
Exact Mass
189.958835
InChI
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey
MRUDNSFOFOQZDA-UHFFFAOYSA-N
Physical Properties
Melting Point
291 °F (NTP, 1992)
Boiling Point
Sublimes (NTP, 1992)
Physical Description
2,6-dichlorobenzoic acid appears as needles (from ethanol) or white solid. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.42
TPSA
37.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
2-Methylhexanoic Acid
- CAS RN: 4536-23-6
- Product Code: ICTM0947
- Purity/Analytical method: >98.0%(GC)(T)
