CAS RN: 115754-21-7
3-Fluoro-4-(trifluoromethyl)benzoic Acid
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250628 | 100g | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20250519 | 10g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250912 | 1g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20260101 | 25g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260406 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20260323 | 5g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
- Product code: SSC-015503
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: 1g, 5g, 10g, 25g, 100g, 1000g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 5g | -- | 2 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Beijing | Inquiry |
| 10g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | -- | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Beijing | Inquiry |
115754-21-7 / 3-fluoro-4-(trifluoromethyl)benzoic acid
3-Fluoro-4-(trifluoromethyl)benzoic acid | DTXSID30350863 | RefChem:279406
Basic Information
CAS
115754-21-7
Multi CAS
Yes
Molecular Formula
C8H4F4O2
Molecular Weight
208.110000
Exact Mass
208.014742
SMILES
C1=CC(=C(C=C1C(=O)O)F)C(F)(F)F
InChI
InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
HRIHSNPFVGMAKX-UHFFFAOYSA-N
Synonyms
3-Fluoro-4-(trifluoromethyl)benzoic acid
DTXSID30350863
RefChem:279406
DTXCID70301930
624-783-9
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.36
TPSA
37.3
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
