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CAS 106877-36-5 2-TRIFLUOROMETHYL-6-CHLOROPHENOL molecular structure lightbox
CAS RN: 106877-36-5

2-TRIFLUOROMETHYL-6-CHLOROPHENOL

  • Product code: SSC-008373
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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: 0.25g
  • 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 106877-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

106877-36-5 / 2-chloro-6-(trifluoromethyl)phenol

2-Chloro-6-(trifluoromethyl)phenol | 2-TRIFLUOROMETHYL-6-CHLOROPHENOL | MFCD00673986

Standard CAS: 106877-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106877-36-5
Multi CAS
No
Molecular Formula
C7H4ClF3O
Molecular Weight
196.550000
Exact Mass
195.990277
SMILES
C1=CC(=C(C(=C1)Cl)O)C(F)(F)F
InChI
InChI=1S/C7H4ClF3O/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3,12H
InChIKey
GIBYEQRMTYSGII-UHFFFAOYSA-N
Synonyms
2-Chloro-6-(trifluoromethyl)phenol 2-TRIFLUOROMETHYL-6-CHLOROPHENOL MFCD00673986 Phenol, 2-chloro-6-(trifluoromethyl)- SCHEMBL2013508

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.12
TPSA
20.23

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-1.74

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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