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CAS 121-03-9 4-Nitrotoluene-2-sulfonic Acid molecular structure lightbox
CAS RN: 121-03-9

4-Nitrotoluene-2-sulfonic Acid

  • Product code: SSC-022331
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 121-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞95% 0 Out of Stock Shenzhen Inquiry

121-03-9 / 2-methyl-5-nitrobenzenesulfonic acid

2-METHYL-5-NITROBENZENESULFONIC ACID | 4-Nitrotoluene-2-sulfonic acid | p-Nitrotoluene-o-sulfonic acid

Standard CAS: 121-03-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-03-9
Multi CAS
Yes
Molecular Formula
C7H7NO5S
Molecular Weight
217.200000
Exact Mass
217.004494
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
Synonyms
2-METHYL-5-NITROBENZENESULFONIC ACID 4-Nitrotoluene-2-sulfonic acid p-Nitrotoluene-o-sulfonic acid 5-Nitro-o-toluenesulfonic acid Pntos

Physical Properties

Melting Point
133.5 °C
Physical Description
Water or Solvent Wet Solid; Dry Powder Solid; [HSDB] Pale brown odorless crystalline powder
Appearance
PRISMS OR PLATES FROM WATER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.65
TPSA
97.51

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
0.9
Consensus LogP
1.02
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501

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