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CAS 3598-14-9 Phenoxyacetonitrile molecular structure lightbox
CAS RN: 3598-14-9

Phenoxyacetonitrile

  • Product code: SSC-143058
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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, 5g
  • 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 3598-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

3598-14-9 / 2-phenoxyacetonitrile

Standard CAS: 3598-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3598-14-9
Multi CAS
Yes
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
VLLSCJFPVSQXDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
37.55
TPSA
33.02

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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