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CAS 2216-94-6 Ethyl Phenylpropiolate molecular structure lightbox
CAS RN: 2216-94-6

Ethyl Phenylpropiolate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260613 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Chongqing 8-10 business days Inquiry
  • Product code: SSC-106598
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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 2216-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

2216-94-6 / ethyl 3-phenylprop-2-ynoate

Standard CAS: 2216-94-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2216-94-6
Multi CAS
No
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
SMILES
CCOC(=O)C#CC1=CC=CC=C1
InChI
InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKey
ACJOYTKWHPEIHW-UHFFFAOYSA-N

Physical Properties

Boiling Point
500 to 518 °F at 760 mmHg (decomposes) (NTP, 1992)
Density
1.055 at 77 °F (NTP, 1992) - Denser than water; will sink
Physical Description
Ethyl phenylpropiolate is a clear pale yellow liquid. (NTP, 1992)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.95
TPSA
26.3

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
2.7
Consensus LogP
1.9
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.65

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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