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CAS 1072951-48-4 3-BROMO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-48-4

3-BROMO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

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Batchno.20250525 10g / 25g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1072951-48-4
  • Purity/Analytical Methods: >99.0%
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1072951-48-4 / [3-bromo-5-(trifluoromethoxy)phenyl]boronic acid

B-(3-Bromo-5-(trifluoromethoxy)phenyl)boronic acid | B-[3-Bromo-5-(trifluoromethoxy)phenyl]boronic acid | RefChem:320544

Standard CAS: 1072951-48-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072951-48-4
Multi CAS
No
Molecular Formula
C7H5BBrF3O3
Molecular Weight
284.820000
Exact Mass
283.946720
SMILES
B(C1=CC(=CC(=C1)Br)OC(F)(F)F)(O)O
InChI
InChI=1S/C7H5BBrF3O3/c9-5-1-4(8(13)14)2-6(3-5)15-7(10,11)12/h1-3,13-14H
InChIKey
MRIQPQPZRLURMR-UHFFFAOYSA-N
Synonyms
B-(3-Bromo-5-(trifluoromethoxy)phenyl)boronic acid B-[3-Bromo-5-(trifluoromethoxy)phenyl]boronic acid RefChem:320544 3-Bromo-5-(trifluoromethoxy)phenylboronic acid (3-Bromo-5-(trifluoromethoxy)phenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.65
TPSA
49.69

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
1.03
Consensus LogP
0.99
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.73

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

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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