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CAS 1671-49-4 2-Nitro-4-methylsulfonyltoluene molecular structure lightbox
CAS RN: 1671-49-4

2-Nitro-4-methylsulfonyltoluene

  • Product code: SSC-072890
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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: 500g
  • 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 1671-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Shenzhen Inquiry

1671-49-4 / 1-methyl-4-methylsulfonyl-2-nitrobenzene

Standard CAS: 1671-49-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1671-49-4
Multi CAS
No
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
InChIKey
OXBDLEXAVKAJFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.94
TPSA
77.28

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.7
Consensus LogP
1.39
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.11

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)
Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501

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