2-bromoethyl benzoate

• ChemBase ID: 148642
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1ccc(cc1)C(=O)OCCBr
• Canonical SMILES: BrCCOC(=O)c1ccccc1
• InChI: InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: KNBBDZULQFKSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl benzoate
• IUPAC Traditional name: 2-bromoethyl benzoate
• Synonyms: 2-Bromoethyl benzoate; 2-Bromoethyl benzoate; 2-溴乙基苯甲酸酯

Database IDs

• CAS Number: 939-54-8
• MDL Number: MFCD00059462
• PubChem SID: 24860953; 162242817
• PubChem CID: 523090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8267078
• LogD (pH = 7.4): 2.8267078
• Log P: 2.8267078
• Molar Refractivity: 50.4101 cm^3
• Polarizability: 19.340666 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/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.445 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5CO2CH2CH2Br

DETAILS

Sigma Aldrich - 341509

包装
10 g in glass bottle