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CAS 2740-81-0 2-Chlorophenyl Isothiocyanate molecular structure lightbox
CAS RN: 2740-81-0

2-Chlorophenyl Isothiocyanate

  • Product code: SSC-126638
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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 2740-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

2740-81-0 / 1-chloro-2-isothiocyanatobenzene

Standard CAS: 2740-81-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2740-81-0
Multi CAS
Yes
Molecular Formula
C7H4CLNS
Molecular Weight
169.630000
Exact Mass
168.975298
InChI
InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey
DASSPOJBUMBXLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.14
TPSA
12.36

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
3.9
Consensus LogP
3.22
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.57

Drug-likeness / Medicinal Chemistry

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

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