CAS RN: 3113-71-1
3-Methyl-4-nitrobenzoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250810 | 5g / 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai, Shandong, Chongqing | 5-7 business days | Inquiry |
- Product code: SSC-136386
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, 1000g, 500g
- Available purity: >98%
- 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.
3113-71-1 / 3-methyl-4-nitrobenzoic acid
Basic Information
CAS
3113-71-1
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
InChI
InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
XDTTUTIFWDAMIX-UHFFFAOYSA-N
Physical Properties
Melting Point
421 to 424 °F (NTP, 1992)
Physical Description
3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.79
TPSA
80.44
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
2.4
Consensus LogP
1.8
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.69
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
