CAS RN: 1131605-31-6
1-(2-broMo-4-(trifluoroMethyl)phenyl)ethanone
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-013338
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 | Shenzhen | Inquiry |
1131605-31-6 / 1-[2-bromo-4-(trifluoromethyl)phenyl]ethanone
1-(2-bromo-4-(trifluoromethyl)phenyl)ethanone | 1-[2-bromo-4-(trifluoromethyl)phenyl]ethan-1-one | 1-[2-bromo-4-(trifluoromethyl)phenyl]ethanone
Basic Information
CAS
1131605-31-6
Multi CAS
No
Molecular Formula
C9H6BrF3O
Molecular Weight
267.040000
Exact Mass
265.955410
SMILES
CC(=O)C1=C(C=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O/c1-5(14)7-3-2-6(4-8(7)10)9(11,12)13/h2-4H,1H3
InChIKey
HBGXHUPYBNIJTQ-UHFFFAOYSA-N
Synonyms
1-(2-bromo-4-(trifluoromethyl)phenyl)ethanone
1-[2-bromo-4-(trifluoromethyl)phenyl]ethan-1-one
1-[2-bromo-4-(trifluoromethyl)phenyl]ethanone
MFCD11865317
2-Bromo-4-(trifluoromethyl)acetophenone
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.15
TPSA
17.07
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
3.2
Consensus LogP
3.37
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
