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CAS 1121586-36-4 3,5-Difluorophenyltert-butylether molecular structure lightbox
CAS RN: 1121586-36-4

3,5-Difluorophenyltert-butylether

  • Product code: SSC-012629
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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: ≥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 1121586-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1121586-36-4 / 1,3-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene

1-(tert-Butoxy)-3,5-difluorobenzene | SCHEMBL3699156 | SCHEMBL18355357

Standard CAS: 1121586-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121586-36-4
Multi CAS
No
Molecular Formula
C10H12F2O
Molecular Weight
186.200000
Exact Mass
186.085621
SMILES
CC(C)(C)OC1=CC(=CC(=C1)F)F
InChI
InChI=1S/C10H12F2O/c1-10(2,3)13-9-5-7(11)4-8(12)6-9/h4-6H,1-3H3
InChIKey
NNLSBXRITUAKSD-UHFFFAOYSA-N
Synonyms
1-(tert-Butoxy)-3,5-difluorobenzene SCHEMBL3699156 SCHEMBL18355357 MFCD12032176 AKOS015995394

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.74
TPSA
9.23

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-1.62

Drug-likeness / Medicinal Chemistry

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

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