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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1000572-78-0 / 1-bromo-4,5-dichloro-2-fluorobenzene
1-bromo-4,5-dichloro-2-fluorobenzene | 1000572-78-0 | 4,5-Dichloro-2-fluorobromobenzene
Basic Information
CAS
1000572-78-0
Multi CAS
No
Molecular Formula
C6H2BrCl2F
Molecular Weight
243.880000
Exact Mass
241.870100
SMILES
C1=C(C(=CC(=C1Cl)Cl)Br)F
InChI
InChI=1S/C6H2BrCl2F/c7-3-1-4(8)5(9)2-6(3)10/h1-2H
InChIKey
YAKOUNMAKAPKIQ-UHFFFAOYSA-N
Synonyms
1-bromo-4,5-dichloro-2-fluorobenzene
1000572-78-0
4,5-Dichloro-2-fluorobromobenzene
MFCD09878158
Benzene, 1-bromo-4,5-dichloro-2-fluoro-
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
44.12
TPSA
0.0000
LogP / Solubility
WLOGP
3.9
MLOGP
3.43
XLogP3
4
Consensus LogP
3.78
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-1.44
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
