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CAS 1310383-91-5 3-Formyl-4-(trifluoromethoxy)phenyboronic acid molecular structure lightbox
CAS RN: 1310383-91-5

3-Formyl-4-(trifluoromethoxy)phenyboronic acid

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  • Product code: starshine_CAS1310383-91-5
  • Purity/Analytical Methods: >99.0%
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1310383-91-5 / [3-formyl-4-(trifluoromethoxy)phenyl]boronic acid

Standard CAS: 1310383-91-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1310383-91-5
Multi CAS
No
Molecular Formula
C8H6BF3O4
Molecular Weight
233.940000
Exact Mass
234.031123
SMILES
B(C1=CC(=C(C=C1)OC(F)(F)F)C=O)(O)O
InChI
InChI=1S/C8H6BF3O4/c10-8(11,12)16-7-2-1-6(9(14)15)3-5(7)4-13/h1-4,14-15H
InChIKey
NMDBNGRHYCPTCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.34
TPSA
66.76

LogP / Solubility

WLOGP
0.08
MLOGP
0.07
XLogP3
0.08
Consensus LogP
0.08
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-4.09

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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