methyl 4-(2-bromoethoxy)benzoate

• ChemBase ID: 43889
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(c1ccc(cc1)OCCBr)OC
• Canonical SMILES: BrCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5H,6-7H2,1H3
• InChIKey: RVBJPYYTGUCVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-bromoethoxy)benzoate
• IUPAC Traditional name: methyl 4-(2-bromoethoxy)benzoate
• Synonyms: Methyl 4-(2-bromoethoxy)benzenecarboxylate; Methyl 4-(2-bromoethoxy)benzoate; 4-(2-Bromoethoxy)benzoic acid methyl ester; Methyl 4-(2-bromoethoxy)benzoate; 4-(2-溴乙氧基)苯甲酸甲酯

Database IDs

• CAS Number: 56850-91-0
• MDL Number: MFCD01877551
• PubChem SID: 162048652
• PubChem CID: 1898264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6690366
• LogD (pH = 7.4): 2.6690366
• Log P: 2.6690366
• Molar Refractivity: 56.8733 cm^3
• Polarizability: 21.902834 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C
• Hydrophobicity(logP): 3.017

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97+%