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CAS 1204745-88-9 3,4-Bis(trifluoroMethyl)phenylboronic acid molecular structure lightbox
CAS RN: 1204745-88-9

3,4-Bis(trifluoroMethyl)phenylboronic acid

  • Product code: SSC-021496
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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: 1g
  • 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 1204745-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1204745-88-9 / [3,4-bis(trifluoromethyl)phenyl]boronic acid

3,4-Bis(trifluoromethyl)phenylboronic acid | (3,4-BIS(TRIFLUOROMETHYL)PHENYL)BORONIC ACID | [3,4-bis(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1204745-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204745-88-9
Multi CAS
No
Molecular Formula
C8H5BF6O2
Molecular Weight
257.930000
Exact Mass
258.028679
SMILES
B(C1=CC(=C(C=C1)C(F)(F)F)C(F)(F)F)(O)O
InChI
InChI=1S/C8H5BF6O2/c10-7(11,12)5-2-1-4(9(16)17)3-6(5)8(13,14)15/h1-3,16-17H
InChIKey
GIZQTQOXIWPFOA-UHFFFAOYSA-N
Synonyms
3,4-Bis(trifluoromethyl)phenylboronic acid (3,4-BIS(TRIFLUOROMETHYL)PHENYL)BORONIC ACID [3,4-bis(trifluoromethyl)phenyl]boronic acid 3,4-Bis(trifluoromethyl) Phenylboronic acid MFCD11617946

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.27
TPSA
40.46

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.3

Drug-likeness / Medicinal Chemistry

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

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