CAS RN: 2557-13-3
Methyl 3-(Trifluoromethyl)benzoate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-121651
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: 5g, 10g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 2
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
2557-13-3 / methyl 3-(trifluoromethyl)benzoate
Basic Information
CAS
2557-13-3
Multi CAS
No
Molecular Formula
C9H7F3O2
Molecular Weight
204.150000
Exact Mass
204.039814
SMILES
COC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
InChIKey
QQHNNQCWKYFNAC-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
2
Molar refractivity
42.78
TPSA
26.3
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
3.3
Consensus LogP
2.66
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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