CAS RN: 101-41-7
Methyl Phenylacetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 5g | In stock | Shanghai, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: ICTP0125
- Purity/Analytical Methods: >99.0%(GC)
101-41-7 / methyl 2-phenylacetate
METHYL PHENYLACETATE | Methyl 2-phenylacetate | Benzeneacetic acid, methyl ester
Basic Information
CAS
101-41-7
Multi CAS
Yes
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
COC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
CRZQGDNQQAALAY-UHFFFAOYSA-N
Synonyms
METHYL PHENYLACETATE
Methyl 2-phenylacetate
Benzeneacetic acid, methyl ester
Methyl benzeneacetate
Phenylacetic Acid Methyl Ester
Physical Properties
Boiling Point
215 °C
215.00 to 217.00 °C. @ 760.00 mm Hg
Density
1.062 g/mL
1.061-1.067
Physical Description
Liquid; [Merck Index] Colorless liquid;
Colourless to nearly colourless liquid; intense odour suggestive of honey and jasmine
Appearance
Colorless liquid
State
Liquid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Combustible liquids
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.16
TPSA
26.3
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Signal
Warning
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1661 of 1664 companies (only 0.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
H227: Combustible liquid [Warning Flammable liquids]
Precautionary Statement Codes
P210, P280, P370+P378, P403, and P501
