CAS RN: 112704-79-7
4-Bromo-2-fluorobenzoic Acid
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
- Product code: SSC-013051
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: 12
- 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 | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | -- | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 10g | -- | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | -- | 5 In Stock | Shanghai | Inquiry |
| 100g | >97% | 5 In Stock | Shanghai | Inquiry |
| 500g | -- | 1 In Stock | Shanghai | Inquiry |
| 500g | >97% | 1 In Stock | Beijing | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
112704-79-7 / 4-bromo-2-fluorobenzoic acid
4-Bromo-2-fluorobenzoic acid | Benzoic acid, 4-bromo-2-fluoro- | ZQQSRVPOAHYHEL-UHFFFAOYSA-
Basic Information
CAS
112704-79-7
Multi CAS
Yes
Molecular Formula
C7H4BrFO2
Molecular Weight
219.010000
Exact Mass
217.937870
SMILES
C1=CC(=C(C=C1Br)F)C(=O)O
InChI
InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey
ZQQSRVPOAHYHEL-UHFFFAOYSA-N
Synonyms
4-Bromo-2-fluorobenzoic acid
Benzoic acid, 4-bromo-2-fluoro-
ZQQSRVPOAHYHEL-UHFFFAOYSA-
DTXSID60307209
RefChem:519701
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
3.1
Consensus LogP
2.47
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 (84.6%): 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
