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CAS 1126320-27-1 4-Chloro-2-fluoro-5-methylphenylboronic acid,pinacol molecular structure lightbox
CAS RN: 1126320-27-1

4-Chloro-2-fluoro-5-methylphenylboronic acid,pinacol

  • Product code: SSC-012971
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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 1126320-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1126320-27-1 / 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-Chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | DTXSID20675012 | RefChem:252083

Standard CAS: 1126320-27-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1126320-27-1
Multi CAS
Yes
Molecular Formula
C13H17BClFO2
Molecular Weight
270.540000
Exact Mass
270.099416
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)C
InChI
InChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKey
PVVMYHNXKOBQTA-UHFFFAOYSA-N
Synonyms
2-(4-Chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane DTXSID20675012 RefChem:252083 DTXCID90625761 889-872-9

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.86
TPSA
18.46

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.18

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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