prop-2-en-1-yl 2-phenylacetate

• ChemBase ID: 145202
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C=CCOC(=O)Cc1ccccc1
• Canonical SMILES: C=CCOC(=O)Cc1ccccc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-phenylacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-phenylacetate
• Synonyms: Allyl phenylacetate; 苯乙酸烯丙酯

Database IDs

• CAS Number: 1797-74-6
• EC Number: 217-281-2
• MDL Number: MFCD00048176
• PubChem SID: 162239412; 24900815
• PubChem CID: 15717
• FEMA ID: 2039
• Council of Europe Number: 2162
• Flavis Number: 9.79

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.488138
• LogD (pH = 7.4): 2.488138
• Log P: 2.488138
• Molar Refractivity: 51.2974 cm^3
• Polarizability: 20.05949 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-240 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: honey; sweet

Safety Information

• RTECS: AJ2450000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Linear Formula: C6H5CH2CO2CH2CH=CH2

DETAILS

Sigma Aldrich - W203904

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum