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CAS 121-02-8 2-Methyl-5-nitrobenzenesulfonyl Chloride molecular structure lightbox
CAS RN: 121-02-8

2-Methyl-5-nitrobenzenesulfonyl Chloride

Product Availability

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100g In stock Inquiry
Batchno.20251021 1g In stock Inquiry
Batchno.20250922 25g In stock Inquiry
Batchno.20250823 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250204 100g In stock Shandong Inquiry
Batchno.20250402 1g In stock Shanghai Inquiry
Batchno.20250729 25g In stock Shanghai, Shandong Inquiry
Batchno.20250326 5g In stock Shandong, Guangdong Inquiry
  • Product code: SSC-022330
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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: ≥97%
  • 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 121-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

121-02-8 / 2-methyl-5-nitrobenzenesulfonyl chloride

2-METHYL-5-NITROBENZENESULFONYL CHLORIDE | 5-Nitro-o-toluenesulfonyl chloride | Benzenesulfonyl chloride, 2-methyl-5-nitro-

Standard CAS: 121-02-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121-02-8
Multi CAS
No
Molecular Formula
C7H6ClNO4S
Molecular Weight
235.650000
Exact Mass
234.970607
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
InChIKey
WPGVQDHXOUAJBW-UHFFFAOYSA-N
Synonyms
2-METHYL-5-NITROBENZENESULFONYL CHLORIDE 5-Nitro-o-toluenesulfonyl chloride Benzenesulfonyl chloride, 2-methyl-5-nitro- o-Toluenesulfonyl chloride, 5-nitro- 4-Nitrotoluen-2-sulfochlorid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.87
TPSA
77.28

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.86

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
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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