prop-2-en-1-yl 4-bromobutanoate

• ChemBase ID: 302523
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: C=CCOC(=O)CCCBr
• Canonical SMILES: BrCCCC(=O)OCC=C
• InChI: InChI=1S/C7H11BrO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6H2
• InChIKey: KGXWKENTBDJHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-bromobutanoate
• IUPAC Traditional name: prop-2-en-1-yl 4-bromobutanoate
• Synonyms: 4-Bromobutyric acid allyl ester; Allyl 4-bromobutyrate; 4-溴丙烯酸丁酯

Database IDs

• CAS Number: 178215-45-7
• EC Number: 000-000-0
• MDL Number: MFCD02093983
• Beilstein Number: 6123031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9023112
• LogD (pH = 7.4): 1.9023112
• Log P: 1.9023112
• Molar Refractivity: 43.7666 cm^3
• Polarizability: 16.95837 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4725

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%