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CAS 112898-33-6 TRANS-2,5-DIFLUOROCINNAMIC ACID molecular structure lightbox
CAS RN: 112898-33-6

TRANS-2,5-DIFLUOROCINNAMIC ACID

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 1g In stock Inquiry
Batchno.20250926 25g In stock Inquiry
Batchno.20250614 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250510 1g In stock Shanghai, Shandong Inquiry
Batchno.20251021 5g In stock Shandong Inquiry
  • Product code: SSC-013156
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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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112898-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

112898-33-6 / (E)-3-(2,5-difluorophenyl)prop-2-enoic acid

3-(2,5-difluoro-phenyl)-acrylic acid | 3-(2,5-difluorophenyl)prop-2-enoic acid | 2,5-difluorocinnamicacid

Standard CAS: 112898-33-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112898-33-6
Multi CAS
Yes
Molecular Formula
C9H6F2O2
Molecular Weight
184.140000
Exact Mass
184.033586
SMILES
C1=CC(=C(C=C1F)/C=C/C(=O)O)F
InChI
InChI=1S/C9H6F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
XAWHCSKPALFWBI-DAFODLJHSA-N
Synonyms
3-(2,5-difluoro-phenyl)-acrylic acid 3-(2,5-difluorophenyl)prop-2-enoic acid 2,5-difluorocinnamicacid SCHEMBL65191 SCHEMBL29535211

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 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 P264, P270, P301+P317, P330, and P501

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