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CAS 1017778-16-3 4-Methyl-3-(trifluoroMethyl)phenol molecular structure lightbox
CAS RN: 1017778-16-3

4-Methyl-3-(trifluoroMethyl)phenol

  • Product code: SSC-002773
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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 1017778-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1017778-16-3 / 4-methyl-3-(trifluoromethyl)phenol

4-Methyl-3-(trifluoromethyl)phenol | MFCD09832294 | starbld0017216

Standard CAS: 1017778-16-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017778-16-3
Multi CAS
No
Molecular Formula
C8H7F3O
Molecular Weight
176.140000
Exact Mass
176.044899
SMILES
CC1=C(C=C(C=C1)O)C(F)(F)F
InChI
InChI=1S/C8H7F3O/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4,12H,1H3
InChIKey
YYUSFELHBJJWPU-UHFFFAOYSA-N
Synonyms
4-Methyl-3-(trifluoromethyl)phenol MFCD09832294 starbld0017216 SCHEMBL10034978 SCHEMBL29427019

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
2.7
Consensus LogP
2.6
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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501

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