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CAS 2173135-86-7 3-(Benzyloxy)-4-(trifluoromethyl)benzaldehyde molecular structure lightbox
CAS RN: 2173135-86-7

3-(Benzyloxy)-4-(trifluoromethyl)benzaldehyde

  • Product code: SSC-104839
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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
  • 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 2173135-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

2173135-86-7 / 3-phenylmethoxy-4-(trifluoromethyl)benzaldehyde

Standard CAS: 2173135-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173135-86-7
Multi CAS
No
Molecular Formula
C15H11F3O2
Molecular Weight
280.240000
Exact Mass
280.071114
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)C=O)C(F)(F)F
InChI
InChI=1S/C15H11F3O2/c16-15(17,18)13-7-6-12(9-19)8-14(13)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
JOOOITMFNTYSNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
67.61
TPSA
26.3

LogP / Solubility

WLOGP
4.1
MLOGP
3.61
XLogP3
3.7
Consensus LogP
3.8
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

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

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