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CAS 122-79-2 Phenyl Acetate molecular structure lightbox
CAS RN: 122-79-2

Phenyl Acetate

  • Product code: SSC-024901
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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: ≥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 122-79-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

122-79-2 / phenyl acetate

Standard CAS: 122-79-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
122-79-2
Multi CAS
No
Molecular Formula
C8H8O2
Molecular Weight
136.150000
Exact Mass
136.052429
SMILES
CC(=O)OC1=CC=CC=C1
InChI
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
IPBVNPXQWQGGJP-UHFFFAOYSA-N

Physical Properties

Melting Point
-30 °C
Boiling Point
196 °C 196.00 to 198.00 °C. @ 760.00 mm Hg
Density
1.073 @ 20 °C/4 °C Relative density (water = 1): 1.07 1.073-1.079
Physical Description
Phenol acetate appears as a clear colorless liquid with a sweetish solvent odor. Difficult to ignite. Used as a laboratory reagent and in the production of some organic chemicals. Colorless highly refractive liquid with a phenolic odor; [Merck Index] Liquid COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Colourless liquid
Appearance
COLORLESS, MOBILE LIQUID WATER WHITE LIQUID
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.75
TPSA
26.3

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.41

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
H302 (65.8%): Harmful if swallowed [Warning Acute toxicity, oral] H412 (32.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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