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CAS 117338-43-9 2,6-Difluorocinnamaldehyde molecular structure lightbox
CAS RN: 117338-43-9

2,6-Difluorocinnamaldehyde

  • Product code: SSC-017197
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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: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 10
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117338-43-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Hong Kong Inquiry
0.1g >97% 5 In Stock Beijing Inquiry
0.25g -- 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Shenzhen Inquiry
1g -- 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g -- 3 In Stock Shanghai Inquiry
5g >97% 3 In Stock Beijing Inquiry
10g -- 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Shenzhen Inquiry

117338-43-9 / (E)-3-(2,6-difluorophenyl)prop-2-enal

DTXSID80575645 | (2E)-3-(2,6-Difluorophenyl)prop-2-enal | RefChem:206419

Standard CAS: 117338-43-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117338-43-9
Multi CAS
Yes
Molecular Formula
C9H6F2O
Molecular Weight
168.140000
Exact Mass
168.038671
SMILES
C1=CC(=C(C(=C1)F)/C=C/C=O)F
InChI
InChI=1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2+
InChIKey
ABQCTYYKKNJKPK-NSCUHMNNSA-N
Synonyms
DTXSID80575645 (2E)-3-(2,6-Difluorophenyl)prop-2-enal RefChem:206419 DTXCID00526417 2,6-DIFLUOROCINNAMALDEHYDE

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.46
TPSA
17.07

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.2

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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] 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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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