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CAS 121-89-1 3′-Nitroacetophenone molecular structure lightbox
CAS RN: 121-89-1

3′-Nitroacetophenone

  • Product code: SSC-022354
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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, 1000g
  • Available purity: ≥98%
  • Inventory rows with stock: 1
  • 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 121-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 1 In Stock Hong Kong Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry
500g ≥98% 0 Out of Stock Shenzhen Inquiry
1000g ≥98% 0 Out of Stock Shanghai Inquiry

121-89-1 / 1-(3-nitrophenyl)ethanone

3'-Nitroacetophenone | 3-Nitroacetophenone | M-NITROACETOPHENONE

Standard CAS: 121-89-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-89-1
Multi CAS
Yes
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKey
ARKIFHPFTHVKDT-UHFFFAOYSA-N
Synonyms
3'-Nitroacetophenone 3-Nitroacetophenone M-NITROACETOPHENONE 1-(3-Nitrophenyl)ethanone Ethanone, 1-(3-nitrophenyl)-

Physical Properties

Melting Point
178 °F (NTP, 1992) 81 °C
Boiling Point
396 °F at 760 mmHg (NTP, 1992) 202 °C
Physical Description
3-nitroacetophenone is a light beige powder. (NTP, 1992) Light beige solid; [CAMEO] Tan powder
Appearance
NEEDLES FROM ALCOHOL
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
1.4
Consensus LogP
1.59
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

GHS Hazard Statements
H412 (72.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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