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CAS 100-19-6 4′-Nitroacetophenone molecular structure lightbox
CAS RN: 100-19-6

4′-Nitroacetophenone

  • Product code: SSC-000007
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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: 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 100-19-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 5 In Stock Beijing Inquiry
100g >97% 5 In Stock Hong Kong Inquiry
500g >97% 1 In Stock Shenzhen Inquiry

100-19-6 / 1-(4-nitrophenyl)ethanone

4'-Nitroacetophenone | 100-19-6 | p-Nitroacetophenone

Standard CAS: 100-19-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100-19-6
Multi CAS
Yes
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
InChIKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N
Synonyms
4'-Nitroacetophenone 100-19-6 p-Nitroacetophenone 1-(4-Nitrophenyl)ethanone 4-NITROACETOPHENONE

Physical Properties

Melting Point
176 to 180 °F (NTP, 1992)
Boiling Point
396 °F at 760 mmHg (NTP, 1992)
Physical Description
P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992) Yellow solid; [CAMEO] Yellow chips or crystals
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.1
TPSA
60.21

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.45

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] H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (12.5%): 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+P317, 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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