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CAS 127842-54-0 3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE molecular structure lightbox
CAS RN: 127842-54-0

3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE

  • Product code: SSC-035236
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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: 1g, 5g
  • 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 127842-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

127842-54-0 / 3,4-bis(difluoromethoxy)benzaldehyde

Standard CAS: 127842-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127842-54-0
Multi CAS
No
Molecular Formula
C9H6F4O3
Molecular Weight
238.140000
Exact Mass
238.025307
SMILES
C1=CC(=C(C=C1C=O)OC(F)F)OC(F)F
InChI
InChI=1S/C9H6F4O3/c10-8(11)15-6-2-1-5(4-14)3-7(6)16-9(12)13/h1-4,8-9H
InChIKey
IPHURZAZBKLMQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
45.09
TPSA
35.53

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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