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CAS 28077-64-7 ACETOPHENONE-2′,3′,4′,5′,6′-D5 molecular structure lightbox
CAS RN: 28077-64-7

ACETOPHENONE-2′,3′,4′,5′,6′-D5

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250120 1g In stock Inquiry
Batchno.20250307 250mg In stock Inquiry
  • Product code: SSC-128763
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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: 0.25g, 1g, 5g
  • 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 28077-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

28077-64-7 / 1-phenylethanone

Standard CAS: 28077-64-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
28077-64-7
Multi CAS
No
Molecular Formula
C8H8O
Molecular Weight
120.150000
Exact Mass
120.057515
SMILES
CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
KWOLFJPFCHCOCG-UHFFFAOYSA-N

Physical Properties

Melting Point
67.5 °F (USCG, 1999) 19.4 °C 20 °C 67.5 °F
Boiling Point
395.1 °F at 760 mmHg (USCG, 1999) 202.1 °C 202.00 to 203.00 °C. @ 760.00 mm Hg 202 °C 395.1 °F
Density
1.028 at 68 °F (USCG, 1999) - Denser than water; will sink 1.0281 g/cu cm at 20 °C Density: 1.033 at 15 °C/15 °C 1.03 g/cm³ Relative density of the vapour/air-mixture at 20 °C (air = 1): 1
Physical Description
Acetophenone appears as a colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. Freezes under cool conditions. Slightly soluble in water and denser than water. Hence sinks in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Used as a flavoring, solvent, and polymerization catalyst. Liquid Liquid that forms crystals at low temperature; [Merck Index] COLOURLESS LIQUID OR WHITE CRYSTALS WITH CHARACTERISTIC ODOUR. colourless liquid which will solidify at 20°C
Appearance
Colorless liquid Liquid. Forms laminar crystals at low temperature. Monoclinic prisms or plates
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.45
TPSA
17.07

LogP / Solubility

WLOGP
1.89
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.11

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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