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CAS 1460-05-5 (4-NITRO-PHENYL)-ACETALDEHYDE molecular structure lightbox
CAS RN: 1460-05-5

(4-NITRO-PHENYL)-ACETALDEHYDE

  • Product code: SSC-057152
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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: 1g
  • 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 1460-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1460-05-5 / 2-(4-nitrophenyl)acetaldehyde

Standard CAS: 1460-05-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1460-05-5
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
C1=CC(=CC=C1CC=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,6H,5H2
InChIKey
NDXLKCBBPVHYSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
42.86
TPSA
60.21

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.34
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.78

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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