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CAS 1129-37-9 4-Nitrobenzaldoxime molecular structure lightbox
CAS RN: 1129-37-9

4-Nitrobenzaldoxime

  • Product code: SSC-013164
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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, 0.1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • 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 1129-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 2 In Stock Shenzhen Inquiry
0.1g ≥97% 1 In Stock Shanghai Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

1129-37-9 / (NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine

p-Nitrobenzaldoxime | 4-nitro-benzaldehyde oxime | 4-nitrophenylnitrone

Standard CAS: 1129-37-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1129-37-9
Multi CAS
Yes
Molecular Formula
C7H6N2O3
Molecular Weight
166.130000
Exact Mass
166.037842
SMILES
C1=CC(=CC=C1/C=N/O)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+
InChIKey
WTLPAVBACRIHHC-VMPITWQZSA-N
Synonyms
p-Nitrobenzaldoxime 4-nitro-benzaldehyde oxime 4-nitrophenylnitrone N-[(4-nitrophenyl)methylidene]hydroxylamine SCHEMBL189630

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.48
TPSA
75.73

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
2
Consensus LogP
1.54
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately 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)
-2.74

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (11.4%): 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+P316, 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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