CAS RN: 1006-41-3
2-Bromo-4-fluorobenzoic Acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250831 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: SSC-001203
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, 10g, 100g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 4
- 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.
1006-41-3 / 2-bromo-4-fluorobenzoic acid
3-Bromo-4-fluorobenzoic acid | Benzoic acid, 3-bromo-4-fluoro- | EINECS 213-751-6
Basic Information
CAS
1006-41-3
Multi CAS
Yes
Molecular Formula
C7H4BrFO2
Molecular Weight
219.010000
Exact Mass
217.937870
SMILES
C1=CC(=C(C=C1F)Br)C(=O)O
InChI
InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
RRKPMLZRLKTDQV-UHFFFAOYSA-N
Synonyms
3-Bromo-4-fluorobenzoic acid
Benzoic acid, 3-bromo-4-fluoro-
EINECS 213-751-6
DTXSID10143457
RefChem:498646
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.06
TPSA
37.3
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.6
Consensus LogP
2.3
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-2.43
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
