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CAS 351003-67-3 3-(TRIFLUOROMETHYL)-4-METHYLPHENYL ISOT& molecular structure lightbox
CAS RN: 351003-67-3

3-(TRIFLUOROMETHYL)-4-METHYLPHENYL ISOT&

  • Product code: SSC-141888
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 351003-67-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

351003-67-3 / 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene

Standard CAS: 351003-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
351003-67-3
Multi CAS
No
Molecular Formula
C9F3H6NS
Molecular Weight
217.210000
Exact Mass
217.017305
InChI
InChI=1S/C9H6F3NS/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
VMHJLSOAWHGDMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.87
TPSA
12.36

LogP / Solubility

WLOGP
3.75
MLOGP
3.3
XLogP3
4.6
Consensus LogP
3.88
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

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

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