CAS RN: 1254034-23-5
4-Bromo-2-chloro-1-(difluoromethyl)benzene
- Product code: SSC-030123
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1254034-23-5 / 4-bromo-2-chloro-1-(difluoromethyl)benzene
Basic Information
CAS
1254034-23-5
Multi CAS
No
Molecular Formula
C7H4BrClF2
Molecular Weight
241.460000
Exact Mass
239.915300
SMILES
C1=CC(=C(C=C1Br)Cl)C(F)F
InChI
InChI=1S/C7H4BrClF2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,7H
InChIKey
IKDKWKXUJCNIFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.11
TPSA
0.0000
LogP / Solubility
WLOGP
4.04
MLOGP
3.56
XLogP3
3.9
Consensus LogP
3.83
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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