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CAS 197770-48-2 4-(4-Fluorophenylethynyl)phenol molecular structure lightbox
CAS RN: 197770-48-2

4-(4-Fluorophenylethynyl)phenol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: ICTF0423
  • Purity/Analytical Methods: >98.0%(GC)
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197770-48-2 / 4-[2-(4-fluorophenyl)ethynyl]phenol

Standard CAS: 197770-48-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
197770-48-2
Multi CAS
No
Molecular Formula
C14H9FO
Molecular Weight
212.220000
Exact Mass
212.063743
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)F)O
InChI
InChI=1S/C14H9FO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H
InChIKey
LIPHCUGEWJPCQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.49
TPSA
20.23

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3.7
Consensus LogP
3.07
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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