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 |
1000339-58-1 / 1-bromo-3-(dichloromethyl)-5-fluorobenzene
1-Bromo-3-(dichloromethyl)-5-fluorobenzene | 1000339-58-1 | 3-Bromo-5-fluorobenzal chloride
Basic Information
CAS
1000339-58-1
Multi CAS
Yes
Molecular Formula
C7H4BrCl2F
Molecular Weight
257.910000
Exact Mass
255.885750
SMILES
C1=C(C=C(C=C1F)Br)C(Cl)Cl
InChI
InChI=1S/C7H4BrCl2F/c8-5-1-4(7(9)10)2-6(11)3-5/h1-3,7H
InChIKey
HEKPKYAZKHKWPY-UHFFFAOYSA-N
Synonyms
1-Bromo-3-(dichloromethyl)-5-fluorobenzene
1000339-58-1
3-Bromo-5-fluorobenzal chloride
MFCD09258971
Benzene, 1-bromo-3-(dichloromethyl)-5-fluoro-
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.55
TPSA
0.0000
LogP / Solubility
WLOGP
4.06
MLOGP
3.58
XLogP3
3.8
Consensus LogP
3.81
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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)
-1.41
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
