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CAS 106877-38-7 5-Methyl-2-(trifluoromethyl)phenol molecular structure lightbox
CAS RN: 106877-38-7

5-Methyl-2-(trifluoromethyl)phenol

  • Product code: SSC-008374
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106877-38-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

106877-38-7 / 5-methyl-2-(trifluoromethyl)phenol

5-METHYL-2-(TRIFLUOROMETHYL)PHENOL | MFCD16997507 | SCHEMBL10661885

Standard CAS: 106877-38-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106877-38-7
Multi CAS
No
Molecular Formula
C8H7F3O
Molecular Weight
176.140000
Exact Mass
176.044899
SMILES
CC1=CC(=C(C=C1)C(F)(F)F)O
InChI
InChI=1S/C8H7F3O/c1-5-2-3-6(7(12)4-5)8(9,10)11/h2-4,12H,1H3
InChIKey
JSWFHRPIEPGOOV-UHFFFAOYSA-N
Synonyms
5-METHYL-2-(TRIFLUOROMETHYL)PHENOL MFCD16997507 SCHEMBL10661885 JSWFHRPIEPGOOV-UHFFFAOYSA-N DTXSID901297940

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.85
TPSA
20.23

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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