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CAS 138642-62-3 2-Cyanophenylboronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 138642-62-3

2-Cyanophenylboronic Acid (contains varying amounts of Anhydride)

  • Product code: SSC-048615
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 25g, 1g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 138642-62-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
10g >97% 5 In Stock Hong Kong Inquiry
25g >97% 5 In Stock Shanghai Inquiry
1g >97% 4 In Stock Shanghai Inquiry
100g >97% 3 In Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry

138642-62-3 / (2-cyanophenyl)boronic acid

Standard CAS: 138642-62-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138642-62-3
Multi CAS
No
Molecular Formula
C7H6BNO2
Molecular Weight
146.940000
Exact Mass
147.049159
SMILES
B(C1=CC=CC=C1C#N)(O)O
InChI
InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H
InChIKey
NPLZNDDFVCGRAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.98
TPSA
64.25

LogP / Solubility

WLOGP
-0.76
MLOGP
-0.68
XLogP3
-0.76
Consensus LogP
-0.73
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.21
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.1
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (14%): 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 (98%): 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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