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CAS 100960-11-0 (2-METHYL-5-NITROPHENYL)BORONIC ACID molecular structure lightbox
CAS RN: 100960-11-0

(2-METHYL-5-NITROPHENYL)BORONIC ACID

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260404 1g In stock Inquiry
Batchno.20260510 250mg In stock Inquiry
Batchno.20251127 25g In stock Inquiry
Batchno.20260302 5g In stock Inquiry
  • Product code: SSC-001753
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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: ＞97%
  • 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 100960-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

100960-11-0 / (2-methyl-5-nitrophenyl)boronic acid

2-Methyl-5-nitrobenzeneboronic acid | RefChem:475719 | 640-438-5

Standard CAS: 100960-11-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100960-11-0
Multi CAS
Yes
Molecular Formula
C7H8BNO4
Molecular Weight
180.960000
Exact Mass
181.054638
SMILES
B(C1=C(C=CC(=C1)[N+](=O)[O-])C)(O)O
InChI
InChI=1S/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
HRJFQIRIDFXMNX-UHFFFAOYSA-N
Synonyms
2-Methyl-5-nitrobenzeneboronic acid RefChem:475719 640-438-5 2-Methyl-5-nitrophenylboronic acid (2-methyl-5-nitrophenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.66
TPSA
83.6

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.37
XLogP3
-0.42
Consensus LogP
-0.4
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-4.12

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 (100%): 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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