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CAS 1131397-77-7 3-chloro-5-cyanobenzene-1-sulfonyl chloride molecular structure lightbox
CAS RN: 1131397-77-7

3-chloro-5-cyanobenzene-1-sulfonyl chloride

  • Product code: SSC-013317
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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: 0.1g
  • 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 1131397-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1131397-77-7 / 3-chloro-5-cyanobenzenesulfonyl chloride

3-chloro-5-cyanobenzene-1-sulfonyl chloride | 3-CHLORO-5-CYANOBENZENESULFONYL CHLORIDE | DTXSID80693272

Standard CAS: 1131397-77-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1131397-77-7
Multi CAS
No
Molecular Formula
C7H3Cl2NO2S
Molecular Weight
236.070000
Exact Mass
234.926155
SMILES
C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C#N
InChI
InChI=1S/C7H3Cl2NO2S/c8-6-1-5(4-10)2-7(3-6)13(9,11)12/h1-3H
InChIKey
NNCVCCCUFMTMRO-UHFFFAOYSA-N
Synonyms
3-chloro-5-cyanobenzene-1-sulfonyl chloride 3-CHLORO-5-CYANOBENZENESULFONYL CHLORIDE DTXSID80693272 RefChem:500121 DTXCID20644021

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.21
TPSA
57.93

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501

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