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CAS 23165-53-9 4-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 23165-53-9

4-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE

  • Product code: SSC-112717
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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: ≥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 23165-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

23165-53-9 / 4-chloro-1-isothiocyanato-2-methylbenzene

Standard CAS: 23165-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23165-53-9
Multi CAS
No
Molecular Formula
C8H6ClNS
Molecular Weight
183.660000
Exact Mass
182.990948
SMILES
CC1=C(C=CC(=C1)Cl)N=C=S
InChI
InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey
XTYLRVPBHHRTMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.88
TPSA
12.36

LogP / Solubility

WLOGP
3.38
MLOGP
2.97
XLogP3
4.6
Consensus LogP
3.65
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.44

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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