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, 25g, 100g
- 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.
1201-31-6 / 2,3,4,5-tetrafluorobenzoic acid
2,3,4,5-Tetrafluorobenzoic acid | Benzoic acid, 2,3,4,5-tetrafluoro- | DTXSID80304992
Basic Information
CAS
1201-31-6
Multi CAS
Yes
Molecular Formula
C7H2F4O2
Molecular Weight
194.080000
Exact Mass
193.999092
SMILES
C1=C(C(=C(C(=C1F)F)F)F)C(=O)O
InChI
InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKey
SFKRXQKJTIYUAG-UHFFFAOYSA-N
Synonyms
2,3,4,5-Tetrafluorobenzoic acid
Benzoic acid, 2,3,4,5-tetrafluoro-
DTXSID80304992
RefChem:81248
2,3,4,5-tetra FBA
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.23
TPSA
37.3
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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 (98%): 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
