CAS RN: 1797-74-6
Allyl Phenylacetate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-080080
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: 25ml
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1797-74-6 / prop-2-enyl 2-phenylacetate
Basic Information
CAS
1797-74-6
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
SMILES
C=CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKey
ZCDYAMJXVAUTIM-UHFFFAOYSA-N
Physical Properties
Boiling Point
239.00 to 240.00 °C. @ 760.00 mm Hg
Density
1.033-1.041
Physical Description
Colourless, slightly viscous liquid with a honey-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
51.3
TPSA
26.3
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.4
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)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (97.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (> 99.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P405, and P501
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501
