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CAS 106877-34-3 3-Chloro-2-(trifluoromethyl)phenol molecular structure lightbox
CAS RN: 106877-34-3

3-Chloro-2-(trifluoromethyl)phenol

  • Product code: SSC-008372
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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 106877-34-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

106877-34-3 / 3-chloro-2-(trifluoromethyl)phenol

3-CHLORO-2-(TRIFLUOROMETHYL)PHENOL | MFCD17000111 | PHENOL, 3-CHLORO-2-(TRIFLUOROMETHYL)-

Standard CAS: 106877-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106877-34-3
Multi CAS
No
Molecular Formula
C7H4ClF3O
Molecular Weight
196.550000
Exact Mass
195.990277
SMILES
C1=CC(=C(C(=C1)Cl)C(F)(F)F)O
InChI
InChI=1S/C7H4ClF3O/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3,12H
InChIKey
WIMFOMTYQPDJBK-UHFFFAOYSA-N
Synonyms
3-CHLORO-2-(TRIFLUOROMETHYL)PHENOL MFCD17000111 PHENOL, 3-CHLORO-2-(TRIFLUOROMETHYL)- SCHEMBL2799904 SCHEMBL9259048

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
3.1
Consensus LogP
2.95
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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