benzyl 2-bromoacetate

• ChemBase ID: 75036
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O(Cc1ccccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: JHVLLYQQQYIWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-bromoacetate
• IUPAC Traditional name: benzyl 2-bromoacetate
• Synonyms: Bromoacetic acid benzyl ester; Benzyl bromoethanoate; Benzyl bromoacetate; Benzyl bromoacetate; benzyl 2-bromoacetate; 苄基溴乙酸酯; 溴乙酸苄酯; 苄基溴乙酸酯

Database IDs

• CAS Number: 5437-45-6
• EC Number: 226-611-4
• MDL Number: MFCD00000190
• Beilstein Number: 973658
• PubChem SID: 24854747; 162039954; 24850292
• PubChem CID: 62576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3698606
• LogD (pH = 7.4): 2.3698606
• Log P: 2.3698606
• Molar Refractivity: 49.7621 cm^3
• Polarizability: 19.366333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-159°C/10mm; 157-159°C/10mm; 166-170 °C/22 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.446; 1.446 g/mL at 25 °C(lit.); 1.460
• Refractive Index: 1.5440; n20/D 1.544(lit.); n20/D 1.545
• Hydrophobicity(logP): 2.213

Safety Information

• Storage Warning: Irritant/Light Sensitive
• RTECS: AF5957215
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 96%; 97%
• Grade: purum
• Linear Formula: BrCH2COOCH2C6H5

DETAILS

Sigma Aldrich - 245631

Packaging
50, 250 g in glass bottle