CAS RN: 1975-52-6
2-Methyl-5-nitrobenzoic Acid
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
- Product code: SSC-093127
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, 10g, 5g, 25g, 100g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 4 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 4 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 3 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
1975-52-6 / 2-methyl-5-nitrobenzoic acid
Basic Information
CAS
1975-52-6
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
Physical Properties
Melting Point
347 to 352 °F (NTP, 1992)
Physical Description
2-methyl-5-nitrobenzoic acid appears as needles or beige solid. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
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
2.1
Consensus LogP
1.7
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
