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CAS 1896-62-4 trans-4-Phenyl-3-buten-2-one molecular structure lightbox
CAS RN: 1896-62-4

trans-4-Phenyl-3-buten-2-one

  • Product code: SSC-088741
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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: 500g
  • 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 1896-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Hong Kong Inquiry

1896-62-4 / (E)-4-phenylbut-3-en-2-one

Standard CAS: 1896-62-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1896-62-4
Multi CAS
No
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
SMILES
CC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKey
BWHOZHOGCMHOBV-BQYQJAHWSA-N

Physical Properties

Melting Point
41.5 °C
Boiling Point
262.00 °C. @ 760.00 mm Hg
Physical Description
Solid with an odor like coumarin; [Merck Index] Yellowish solid; Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.16
TPSA
17.07

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-1.99

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (84.2%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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