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: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 2
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 1000g | >97% | 0 Out of Stock | Beijing | Inquiry |
158435-41-7 / 4-bromo-2-chlorobenzaldehyde
Basic Information
CAS
158435-41-7
Multi CAS
No
Molecular Formula
C7H4BrClO
Molecular Weight
219.460000
Exact Mass
217.913410
SMILES
C1=CC(=C(C=C1Br)Cl)C=O
InChI
InChI=1S/C7H4BrClO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
InChIKey
DHGPLNJITGVCSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.54
TPSA
17.07
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-1.99
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
