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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
23984-82-9 / 2-methyl-4-(trifluoromethyl)benzoic acid
Basic Information
CAS
23984-82-9
Multi CAS
No
Molecular Formula
C9H7F3O2
Molecular Weight
204.150000
Exact Mass
204.039814
SMILES
CC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O2/c1-5-4-6(9(10,11)12)2-3-7(5)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
VGRSPVWAKZZUFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.14
TPSA
37.3
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 23985-81-1 dibenzo[b,d]thiophene-4-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23985-81-1.gif)
