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CAS 113048-69-4 3-(3-Trifluoromethyl-phenyl)-prop-2-en-1-ol molecular structure lightbox
CAS RN: 113048-69-4

3-(3-Trifluoromethyl-phenyl)-prop-2-en-1-ol

  • Product code: SSC-013255
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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 113048-69-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

113048-69-4 / (E)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol

(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propen-1-ol | (2E)-3-(3-(Trifluoromethyl)phenyl)-2-propen-1-ol | RefChem:206433

Standard CAS: 113048-69-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113048-69-4
Multi CAS
Yes
Molecular Formula
C10H9F3O
Molecular Weight
202.170000
Exact Mass
202.060549
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/CO
InChI
InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-5,7,14H,6H2/b4-2+
InChIKey
YDNLMIBCGPTFIK-DUXPYHPUSA-N
Synonyms
(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propen-1-ol (2E)-3-(3-(Trifluoromethyl)phenyl)-2-propen-1-ol RefChem:206433 3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol (E)-3-[3-(Trifluoromethyl)phenyl]-2-propen-1-ol

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.56
TPSA
20.23

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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