CAS RN: 1004112-67-7
1-Bromo-3-chloro-5-(difluoromethoxy)benzene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-000987
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1004112-67-7 / 1-bromo-3-chloro-5-(difluoromethoxy)benzene
1-Bromo-3-chloro-5-(difluoromethoxy)benzene | MFCD18390894 | Benzene, 1-bromo-3-chloro-5-(difluoromethoxy)-
Basic Information
CAS
1004112-67-7
Multi CAS
No
Molecular Formula
C7H4BrClF2O
Molecular Weight
257.460000
Exact Mass
255.910210
SMILES
C1=C(C=C(C=C1Cl)Br)OC(F)F
InChI
InChI=1S/C7H4BrClF2O/c8-4-1-5(9)3-6(2-4)12-7(10)11/h1-3,7H
InChIKey
IVRGKKXJURVLGX-UHFFFAOYSA-N
Synonyms
1-Bromo-3-chloro-5-(difluoromethoxy)benzene
MFCD18390894
Benzene, 1-bromo-3-chloro-5-(difluoromethoxy)-
3-bromo-5-chloro-1-(difluoromehtoxy)benzene
3-bromo-5-chloro-1-(difluoromethoxy)benzene
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.78
TPSA
9.23
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
4.2
Consensus LogP
3.72
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-1.66
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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