CAS RN: 1533-03-5
3′-(Trifluoromethyl)propiophenone
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-062805
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, 10g, 5g, 25g, 100g
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
1533-03-5 / 1-[3-(trifluoromethyl)phenyl]propan-1-one
Basic Information
CAS
1533-03-5
Multi CAS
No
Molecular Formula
C10H9F3O
Molecular Weight
202.170000
Exact Mass
202.060549
SMILES
CCC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C10H9F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
InChIKey
UBTPNKXHYILGJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.07
TPSA
17.07
LogP / Solubility
WLOGP
3.3
MLOGP
2.9
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-1.61
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 (66.7%): 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
