CAS RN: 1003879-02-4
2-bromo-1-(4-bromo-3-fluorophenyl)ethanone
- Product code: SSC-000936
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 | Hong Kong | Inquiry |
1003879-02-4 / 2-bromo-1-(4-bromo-3-fluorophenyl)ethanone
4-Bromo-3-fluorophenacyl bromide | RefChem:519952 | 828-043-8
Basic Information
CAS
1003879-02-4
Multi CAS
No
Molecular Formula
C8H5Br2FO
Molecular Weight
295.930000
Exact Mass
295.867070
SMILES
C1=CC(=C(C=C1C(=O)CBr)F)Br
InChI
InChI=1S/C8H5Br2FO/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKey
IELTVOHIKAUZFA-UHFFFAOYSA-N
Synonyms
4-Bromo-3-fluorophenacyl bromide
RefChem:519952
828-043-8
2-BROMO-1-(4-BROMO-3-FLUOROPHENYL)ETHANONE
MFCD11847180
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.22
TPSA
17.07
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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