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CAS 1215118-94-7 4-(chloromethyl)-1-isopropoxy-2-(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 1215118-94-7

4-(chloromethyl)-1-isopropoxy-2-(trifluoromethyl)benzene

  • Product code: SSC-024034
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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 1215118-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1215118-94-7 / 4-(chloromethyl)-1-propan-2-yloxy-2-(trifluoromethyl)benzene

Standard CAS: 1215118-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215118-94-7
Multi CAS
No
Molecular Formula
C11H12ClF3O
Molecular Weight
252.660000
Exact Mass
252.052877
SMILES
CC(C)OC1=C(C=C(C=C1)CCl)C(F)(F)F
InChI
InChI=1S/C11H12ClF3O/c1-7(2)16-10-4-3-8(6-12)5-9(10)11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKey
SKOIWBPVBTURJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
56.77
TPSA
9.23

LogP / Solubility

WLOGP
4.23
MLOGP
3.73
XLogP3
4
Consensus LogP
3.99
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

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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