phenyl acetate

• ChemBase ID: 89740
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=C(C)Oc1ccccc1
• Canonical SMILES: CC(=O)Oc1ccccc1
• InChI: InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: IPBVNPXQWQGGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl acetate
• IUPAC Traditional name: phenyl acetate
• Synonyms: Phenyl acetate 99%; Phenyl acetate; Phenol acetate; (Acetyloxy)benzene; Acetoxybenzene; Acetic acid phenyl ester; PHENYL ACETATE; 醋酸苯酯; 乙酸苯酯

Database IDs

• CAS Number: 122-79-2
• EC Number: 204-575-0
• MDL Number: MFCD00008699
• Beilstein Number: 636458
• Merck Index: 147267
• PubChem SID: 24869688; 24846821; 162076596; 24901952
• PubChem CID: 31229
• Chemspider ID: 28969
• FEMA ID: 3958
• Wikipedia Title: Phenyl_acetate
• Flavis Number: 9.688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5805068
• LogD (pH = 7.4): 1.5805068
• Log P: 1.5805068
• Molar Refractivity: 37.1904 cm^3
• Polarizability: 14.751974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-196°C; 196 °C(lit.); 196°C
• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C
• Density: 1.073 g/mL at 25 °C(lit.); 1.075; 1.08 g/ml
• Refractive Index: 1.501; 1.5020; n20/D 1.501(lit.); n20/D 1.503

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful
• RTECS: AJ2800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... PON1(5444)

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum
• Linear Formula: CH3COOC6H5

DETAILS

MP Biomedicals - 02156147

1 ml = approx. 1.08 g

MP Biomedicals - 05216573

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108723

Packaging
100 g in poly bottle
5 g in glass bottle
500 g in glass bottle