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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 2 In Stock | Beijing | Inquiry |
| 25g | >97% | 2 In Stock | Shenzhen | Inquiry |
602-01-7 / 1-methyl-2,3-dinitrobenzene
Basic Information
CAS
602-01-7
Multi CAS
No
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
InChI
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
InChIKey
DYSXLQBUUOPLBB-UHFFFAOYSA-N
Physical Properties
Melting Point
158 °F (NTP, 1992)
63 °C
54-71 °C
59-61 °C
158 °F
Boiling Point
482 °F at 760 mmHg (NTP, 1992)
250 °C
572 °F
Density
1.3208 (NTP, 1992) - Denser than water; will sink
1.32 at 71 °C (liquid); 1.52 (solid)
1.3 (Water = 1)
Density (solid): 1.52 g/cm³
Relative density (water = 1): 1.3 (liquid)
Physical Description
Dinitrotoluene appears as a yellow crystalline solid or an oily liquid consisting of the three isomers. Insoluble in water and denser than water. Produces toxic oxides of nitrogen during combustion. Toxic by skin absorption, ingestion or inhalation.
Other Solid
YELLOW CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.
YELLOW CRYSTALS WITH CHARACTERISTIC ODOUR.
Orange-yellow crystalline solid with a characteristic odor.
Appearance
OILY LIQUID /COMMERCIAL MIXTURE/
Orange-yellow crystalline solid [Note: Often shipped molten].
Yellow crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.49
TPSA
86.28
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.9
Consensus LogP
1.77
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
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
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