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CAS 13331-27-6 3-Nitrophenylboronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 13331-27-6

3-Nitrophenylboronic Acid (contains varying amounts of Anhydride)

Product Availability

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13 package records12 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 100g In stock Inquiry
Batchno.20251116 10g Out of stock Inquiry
Batchno.20260615 1g In stock Inquiry
Batchno.20251206 25g In stock Inquiry
Batchno.20251018 500g In stock Inquiry
Batchno.20250913 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 100g In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20250802 10g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250227 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250316 1kg In stock Shanghai Inquiry
Batchno.20250601 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250929 500g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260103 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-039989
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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: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 13331-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry
500g ≥95% 0 Out of Stock Shanghai Inquiry

13331-27-6 / (3-nitrophenyl)boronic acid

Standard CAS: 13331-27-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13331-27-6
Multi CAS
No
Molecular Formula
C6H6BNO4
Molecular Weight
166.930000
Exact Mass
167.038988
SMILES
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.92
TPSA
83.6

LogP / Solubility

WLOGP
-0.73
MLOGP
-0.64
XLogP3
-0.73
Consensus LogP
-0.7
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.38
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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