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: 1g, 5g, 10g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 2
- 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 |
|---|---|---|---|---|
| 1g | -- | 1 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
| 5g | -- | 0 Out of Stock | Beijing | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
610-66-2 / 2-(2-nitrophenyl)acetonitrile
Basic Information
CAS
610-66-2
Multi CAS
Yes
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
InChI
InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKey
YPRFCQAWSNWRLM-UHFFFAOYSA-N
Physical Properties
Melting Point
183 °F (NTP, 1992)
Boiling Point
352 °F at 12 mmHg (NTP, 1992)
Physical Description
O-nitrophenylacetonitrile is a light brown solid. (NTP, 1992)
State
Solid
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
42.41
TPSA
66.93
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.53
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
