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CAS 55805-29-3 4-Formylbenzal fluoride, alpha,alpha-Difluoro-p-tolualdehyde molecular structure lightbox
CAS RN: 55805-29-3

4-Formylbenzal fluoride, alpha,alpha-Difluoro-p-tolualdehyde

  • Product code: SSC-163774
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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: 0.25g
  • Available purity: ≥95%
  • 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 55805-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

55805-29-3 / 4-(difluoromethyl)benzaldehyde

Standard CAS: 55805-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55805-29-3
Multi CAS
No
Molecular Formula
C8F2H6O
Molecular Weight
156.130000
Exact Mass
156.038671
InChI
InChI=1S/C8H6F2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5,8H
InChIKey
UMZKSQJPDSRGJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
36.79
TPSA
17.07

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-1.94

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

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