CAS RN: 112897-97-9
trans-3,4-Difluorocinnamic Acid
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.20251025 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shandong, Shanghai | 5-7 business days | Inquiry |
- Product code: SSC-013151
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, 25g, 100g, 10g
- Available purity: ≥98%
- Inventory rows with stock: 5
- 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 | ≥98% | 3 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 2 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 100g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 1 In Stock | Shanghai | Inquiry |
112897-97-9 / (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
3-(3,4-difluorophenyl)prop-2-enoic acid | 2-Propenoic acid,3-(3,4-difluorophenyl)- | 2-Propenoic acid, 3-(3,4-difluorophenyl)-
Basic Information
CAS
112897-97-9
Multi CAS
Yes
Molecular Formula
C9H6F2O2
Molecular Weight
184.140000
Exact Mass
184.033586
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)F)F
InChI
InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
HXBOHZQZTWAEHJ-DUXPYHPUSA-N
Synonyms
3-(3,4-difluorophenyl)prop-2-enoic acid
2-Propenoic acid,3-(3,4-difluorophenyl)-
2-Propenoic acid, 3-(3,4-difluorophenyl)-
3,4-difluoro-cinnamic acid
3,4-di-fluoro-cinnamic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.03
TPSA
37.3
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.38
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 (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
