CAS RN: 1000577-50-3
2-Bromo-4-chloro-6-fluorophenylisothiocyanate
- Product code: SSC-000307
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 |
1000577-50-3 / 1-bromo-5-chloro-3-fluoro-2-isothiocyanatobenzene
1000577-50-3 | 2-Bromo-4-chloro-6-fluorophenyl isothiocyanate | 1-bromo-5-chloro-3-fluoro-2-isothiocyanatobenzene
Basic Information
CAS
1000577-50-3
Multi CAS
No
Molecular Formula
C7H2BrClFNS
Molecular Weight
266.520000
Exact Mass
264.876390
SMILES
C1=C(C=C(C(=C1F)N=C=S)Br)Cl
InChI
InChI=1S/C7H2BrClFNS/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
InChIKey
BVGUPECNNRDPLU-UHFFFAOYSA-N
Synonyms
1000577-50-3
2-Bromo-4-chloro-6-fluorophenyl isothiocyanate
1-bromo-5-chloro-3-fluoro-2-isothiocyanatobenzene
2-bromo-4-chloro-6-fluorophenylisothiocyanate
MFCD09878105
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.8
TPSA
12.36
LogP / Solubility
WLOGP
3.98
MLOGP
3.51
XLogP3
4.7
Consensus LogP
4.06
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
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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