CAS RN: 19829-31-3
3′-Bromopropiophenone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260513 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shandong | 8-10 business days | Inquiry |
- Product code: SSC-093437
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
19829-31-3 / 1-(3-bromophenyl)propan-1-one
Basic Information
CAS
19829-31-3
Multi CAS
No
Molecular Formula
C9H9BrO
Molecular Weight
213.070000
Exact Mass
211.983680
SMILES
CCC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
QSHLXVTVXQTHBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.76
TPSA
17.07
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
