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CAS 1249336-72-8 1-(2,5-Dichlorophenyl)-2,2,2-trifluoroethanol molecular structure lightbox
CAS RN: 1249336-72-8

1-(2,5-Dichlorophenyl)-2,2,2-trifluoroethanol

  • Product code: SSC-029285
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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: 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 1249336-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1249336-72-8 / 1-(2,5-dichlorophenyl)-2,2,2-trifluoroethanol

Standard CAS: 1249336-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1249336-72-8
Multi CAS
No
Molecular Formula
C8H5Cl2F3O
Molecular Weight
245.020000
Exact Mass
243.966955
SMILES
C1=CC(=C(C=C1Cl)C(C(F)(F)F)O)Cl
InChI
InChI=1S/C8H5Cl2F3O/c9-4-1-2-6(10)5(3-4)7(14)8(11,12)13/h1-3,7,14H
InChIKey
ZGRGYDBIORRLOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.48
TPSA
20.23

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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