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CAS 144284-24-2 2,3,4-Trifluorobenzyl alcohol molecular structure lightbox
CAS RN: 144284-24-2

2,3,4-Trifluorobenzyl alcohol

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  • Product code: starshine_CAS144284-24-2
  • Purity/Analytical Methods: >99.0%
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144284-24-2 / (2,3,4-trifluorophenyl)methanol

Standard CAS: 144284-24-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144284-24-2
Multi CAS
No
Molecular Formula
C7H5F3O
Molecular Weight
162.110000
Exact Mass
162.029249
SMILES
C1=CC(=C(C(=C1CO)F)F)F
InChI
InChI=1S/C7H5F3O/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2,11H,3H2
InChIKey
LOZFHOHUIYBNCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
32.24
TPSA
20.23

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): 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+P316, 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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