methyl 2-bromo-2-phenylacetate

• ChemBase ID: 75390
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: BrC(c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-phenylacetate
• IUPAC Traditional name: methyl 2-bromo-2-phenylacetate
• Synonyms: Methyl bromophenyl acetate; methyl 2-bromo-2-phenylacetate; alpha-Bromophenylacetic acid methyl ester; Methyl alpha-bromophenylacetate; (±)-α-Bromophenylacetic acid methyl ester; (±)-Methyl α-bromophenylacetate; Methyl α-bromophenylacetate; (±)-α-溴代苯乙酸甲酯; (±)-α-溴苯乙酸甲酯; α-溴苯乙酸甲酯

Database IDs

• CAS Number: 3042-81-7
• EC Number: 000-000-0
• MDL Number: MFCD00013535
• Beilstein Number: 1102743
• PubChem SID: 24862500; 162040308
• PubChem CID: 137806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.581817
• LogD (pH = 7.4): 2.581817
• Log P: 2.581817
• Molar Refractivity: 49.5074 cm^3
• Polarizability: 19.370966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113 °C/3 mmHg(lit.); 90-92°C/0.5mm; 90-92°C/0.5mm
• Flash Point: 113 °C; 150°C(302°F); 235.4 °F
• Density: 1.455 g/mL at 25 °C(lit.); 1.457; 1.46 g/mL at 20 °C(lit.)
• Refractive Index: 1.5530; n20/D 1.553(lit.); n20/D 1.554
• Hydrophobicity(logP): 2.353

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: C6H5CH(Br)CO2CH3; C6H5CHBrCOOCH3

DETAILS

Sigma Aldrich - 365270

Packaging
1, 5 g in glass bottle