methyl 3-(2-bromoethoxy)benzoate

• ChemBase ID: 43908
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(c1cc(OCCBr)ccc1)OC
• Canonical SMILES: BrCCOc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-10(12)8-3-2-4-9(7-8)14-6-5-11/h2-4,7H,5-6H2,1H3
• InChIKey: CGGLKWTURIUCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-bromoethoxy)benzoate
• IUPAC Traditional name: methyl 3-(2-bromoethoxy)benzoate
• Synonyms: Methyl 3-(2-bromoethoxy)benzenecarboxylate; Methyl 3-(2-bromoethoxy)benzoate; 3-(2-Bromoethoxy)benzoic acid methyl ester; Methyl 3-(2-bromoethoxy)benzoate; 3-(2-溴乙氧基)苯甲酸甲酯

Database IDs

• CAS Number: 59516-96-0
• MDL Number: MFCD06204041
• PubChem SID: 162048671
• PubChem CID: 10491483

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6690366
• LogD (pH = 7.4): 2.6690366
• Log P: 2.6690366
• Molar Refractivity: 56.8733 cm^3
• Polarizability: 21.903324 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 110 °C @ 0.05 mbar; 110°C/0.038mm; 110°C/0.05mm
• 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+%