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: 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 |
|---|---|---|---|---|
| 1g | -- | 2 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 5g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 25g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
146137-78-2 / 2-fluoro-5-(trifluoromethyl)benzaldehyde
Basic Information
CAS
146137-78-2
Multi CAS
No
Molecular Formula
C8H4F4O
Molecular Weight
192.110000
Exact Mass
192.019827
SMILES
C1=CC(=C(C=C1C(F)(F)F)C=O)F
InChI
InChI=1S/C8H4F4O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H
InChIKey
IDLNLGMUINCSGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.79
TPSA
17.07
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.01
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
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 (98%): 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
