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CAS 1001200-60-7 2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1001200-60-7

2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batchno.20250226 1g / 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1001200-60-7
  • Purity/Analytical Methods: >99.0%
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1001200-60-7 / 2-(4-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-Fluoro-3-methylphenylboronic acid pinacol ester | RefChem:523231 | 941-103-9

Standard CAS: 1001200-60-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001200-60-7
Multi CAS
Yes
Molecular Formula
C13H18BFO2
Molecular Weight
236.090000
Exact Mass
236.138388
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)F)C
InChI
InChI=1S/C13H18BFO2/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKey
UNTVLIKQVDPHFS-UHFFFAOYSA-N
Synonyms
4-Fluoro-3-methylphenylboronic acid pinacol ester RefChem:523231 941-103-9 1001200-60-7 2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
66.85
TPSA
18.46

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.43

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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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