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: 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 500g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 1000g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
577-59-3 / 1-(2-nitrophenyl)ethanone
Basic Information
CAS
577-59-3
Multi CAS
Yes
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
InChI
InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
InChIKey
SUGXZLKUDLDTKX-UHFFFAOYSA-N
Physical Properties
Melting Point
82 to 84 °F (NTP, 1992)
Boiling Point
316 °F at 16 mmHg (NTP, 1992)
Physical Description
O-nitroacetophenone is a clear yellow liquid. Insoluble in water. (NTP, 1992)
State
Liquid
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
1.3
Consensus LogP
1.56
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
