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CAS 1851-09-8 4-CHLOROPHENYLSULFONYLACETONITRILE molecular structure lightbox
CAS RN: 1851-09-8

4-CHLOROPHENYLSULFONYLACETONITRILE

  • Product code: SSC-085621
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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: 1g
  • 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 1851-09-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1851-09-8 / 2-(4-chlorophenyl)sulfonylacetonitrile

Standard CAS: 1851-09-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1851-09-8
Multi CAS
No
Molecular Formula
C8H6ClNO2S
Molecular Weight
215.660000
Exact Mass
214.980777
SMILES
C1=CC(=CC=C1S(=O)(=O)CC#N)Cl
InChI
InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKey
HAQGVGPNKGGSMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.12
TPSA
57.93

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.87

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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