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CAS 116965-13-0 3-(4-METHYLPHENOXY)-1,2-BENZENEDICARBONITRILE molecular structure lightbox
CAS RN: 116965-13-0

3-(4-METHYLPHENOXY)-1,2-BENZENEDICARBONITRILE

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg Out of stock Inquiry
Batchno.20250315 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260329 250mg Out of stock Inquiry
  • Product code: SSC-016779
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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 116965-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116965-13-0 / 3-(4-methylphenoxy)benzene-1,2-dicarbonitrile

3-(p-tolyloxy)phthalonitrile | 3-(4-methylphenoxy)benzene-1,2-dicarbonitrile | 3-(4-METHYLPHENOXY)-1,2-BENZENEDICARBONITRILE

Standard CAS: 116965-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116965-13-0
Multi CAS
No
Molecular Formula
C15H10N2O
Molecular Weight
234.250000
Exact Mass
234.079313
SMILES
CC1=CC=C(C=C1)OC2=CC=CC(=C2C#N)C#N
InChI
InChI=1S/C15H10N2O/c1-11-5-7-13(8-6-11)18-15-4-2-3-12(9-16)14(15)10-17/h2-8H,1H3
InChIKey
XJERBWBJRZDWHE-UHFFFAOYSA-N
Synonyms
3-(p-tolyloxy)phthalonitrile 3-(4-methylphenoxy)benzene-1,2-dicarbonitrile 3-(4-METHYLPHENOXY)-1,2-BENZENEDICARBONITRILE MFCD06410892 1,2-Benzenedicarbonitrile, 3-(4-methylphenoxy)-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.13
TPSA
56.81

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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