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CAS 1151564-17-8 2-Chloro-3-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-phenol molecular structure lightbox
CAS RN: 1151564-17-8

2-Chloro-3-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-phenol

  • Product code: SSC-014850
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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: 5g
  • 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 1151564-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1151564-17-8 / 2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | DTXSID80724914 | RefChem:258472

Standard CAS: 1151564-17-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1151564-17-8
Multi CAS
Yes
Molecular Formula
C12H16BClO3
Molecular Weight
254.520000
Exact Mass
254.088102
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)O)Cl
InChI
InChI=1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14/h5-7,15H,1-4H3
InChIKey
DUONOXUXQGHBPZ-UHFFFAOYSA-N
Synonyms
2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol DTXSID80724914 RefChem:258472 DTXCID80675659 MFCD16994269

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.83
TPSA
38.69

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.61

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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