3-methylphenyl acetate

• ChemBase ID: 108128
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC(=O)Oc1cccc(C)c1
• Canonical SMILES: CC(=O)Oc1cccc(c1)C
• InChI: InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
• InChIKey: OTGAHJPFNKQGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylphenyl acetate
• IUPAC Traditional name: M-tolylacetate
• Synonyms: 3-Methylphenylacetate; m-Cresyl acetate; Acetic acid m-tolyl ester; m-Tolyl acetate; m-Tolyl acetate; m-CRESYL ACETATE; 乙酸间甲酚酯; 醋酸间甲苯酯; 间甲苯乙酸酯; 乙酸间甲苯酯; 间甲苯乙酸酯

Database IDs

• CAS Number: 122-46-3
• EC Number: 204-546-2
• MDL Number: MFCD00041910
• Beilstein Number: 1862796
• Merck Index: 142583
• PubChem SID: 24877836; 162093977
• PubChem CID: 67406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.093928
• LogD (pH = 7.4): 2.093928
• Log P: 2.093928
• Molar Refractivity: 42.2316 cm^3
• Polarizability: 16.5162 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/14mm; 210-213 °C(lit.)
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Density: 1.04 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.5020; n20/D 1.501(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4OCOCH3

DETAILS

MP Biomedicals - 05206143

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 531677

Packaging
25 g in glass bottle