ethyl 4-(bromomethyl)benzoate

• ChemBase ID: 87235
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O=C(c1ccc(cc1)CBr)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)CBr
• InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(bromomethyl)benzoate
• IUPAC Traditional name: ethyl 4-(bromomethyl)benzoate
• Synonyms: 4-(Ethoxycarbonyl)benzyl bromide; alpha-Bromo-4-(ethoxycarbonyl)toluene; Ethyl 4-(bromomethyl)benzoate; 4-(Bromomethyl)benzoic acid ethyl ester; 4-Ethoxycarbonylbenzyl bromide; Ethyl 4-(bromomethyl)benzoate; 4-(溴甲基)苯甲酸乙酯

Database IDs

• CAS Number: 26496-94-6
• EC Number: 000-000-0
• MDL Number: MFCD03791307
• Beilstein Number: 1869569
• PubChem SID: 162074351
• PubChem CID: 954261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1062682
• LogD (pH = 7.4): 3.1062682
• Log P: 3.1062682
• Molar Refractivity: 55.6823 cm^3
• Polarizability: 21.14978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-33°C; 28-33°C
• Boiling Point: 145°C/5mm; 145°C/5mm
• Refractive Index: 1.5494

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Keep Cold
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34-50/53
• Safety Statements: 20-26-36/37/39-45-57
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS09
• GHS Hazard statements: H314-H318-H400-H410
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%