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CAS 104-04-1 4′-Nitroacetanilide molecular structure lightbox
CAS RN: 104-04-1

4′-Nitroacetanilide

  • Product code: SSC-005710
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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: 100g
  • 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 104-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

104-04-1 / N-(4-nitrophenyl)acetamide

4-NITROACETANILIDE | RefChem:858138 | N-(4-Nitrophenyl)acetamide

Standard CAS: 104-04-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104-04-1
Multi CAS
Yes
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
SMILES
CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
NQRLPDFELNCFHW-UHFFFAOYSA-N
Synonyms
4-NITROACETANILIDE RefChem:858138 N-(4-Nitrophenyl)acetamide 4'-Nitroacetanilide P-Nitroacetanilide

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.4
TPSA
72.24

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.72

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 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95.7%): 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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