Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 1g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >97% | 3 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 2 In Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
18523-22-3 / 2-bromo-1-(3-bromophenyl)ethanone
Basic Information
CAS
18523-22-3
Multi CAS
No
Molecular Formula
C8H6Br2O
Molecular Weight
277.940000
Exact Mass
277.876490
SMILES
C1=CC(=CC(=C1)Br)C(=O)CBr
InChI
InChI=1S/C8H6Br2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey
MZBXSQBQPJWECM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.27
TPSA
17.07
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.27
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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- CAS RN: 626-33-5
- Product Code: ICTM0694
- Purity/Analytical method: >99.0%(GC)
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