CAS RN: 252004-42-5
1-BROMO-2,5-DIFLUORO-4-METHYLBENZENE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260624 | 1g | In stock | Shanghai, Chongqing | Inquiry |
- Product code: starshine_CAS252004-42-5
- Purity/Analytical Methods: >99.0%
252004-42-5 / 1-bromo-2,5-difluoro-4-methylbenzene
Basic Information
CAS
252004-42-5
Multi CAS
No
Molecular Formula
C7H5BrF2
Molecular Weight
207.010000
Exact Mass
205.954270
SMILES
CC1=CC(=C(C=C1F)Br)F
InChI
InChI=1S/C7H5BrF2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKey
DZTNEQVEYQORQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
38.8
TPSA
0.0000
LogP / Solubility
WLOGP
3.04
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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