methyl 2-(4-methoxyphenyl)acetate

• ChemBase ID: 149717
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: COc1ccc(cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
• InChIKey: ZQYLDVNTWDEAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-methoxyphenyl)acetate
• Synonyms: Methyl 4-methoxyphenylacetate; 4-Methoxyphenylacetic acid methyl ester; 4-甲氧基苯乙酸甲酯

Database IDs

• CAS Number: 23786-14-3
• EC Number: 245-886-1
• MDL Number: MFCD00008454
• Beilstein Number: 2209665
• PubChem SID: 24851898; 162243879
• PubChem CID: 90266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5992169
• LogD (pH = 7.4): 1.5992169
• Log P: 1.5992169
• Molar Refractivity: 48.5979 cm^3
• Polarizability: 19.135798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-159°C/19mm; 158 °C/19 mmHg(lit.)
• Flash Point: >100°C(212°F); 36 °C; 96.8 °F
• Density: 1.135; 1.135 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 97%; 97+%
• Linear Formula: CH3OC6H4CH2CO2CH3

DETAILS

Sigma Aldrich - 199206

Packaging
25 g in glass bottle