methyl 4-bromobutanoate

• ChemBase ID: 287335
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: O=C(OC)CCCBr
• Canonical SMILES: COC(=O)CCCBr
• InChI: InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
• InChIKey: QAWFLJGZSZIZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromobutanoate
• IUPAC Traditional name: methyl 4-bromobutanoate
• Synonyms: 4-Bromobutyric acid methyl ester; Methyl 4-bromobutyrate; Methyl 4-bromobutanoate; Methyl 4-BroMobutyrate; 4-溴丁酸甲酯

Database IDs

• CAS Number: 4897-84-1
• EC Number: 225-523-3
• MDL Number: MFCD00041482
• Beilstein Number: 1745618
• PubChem SID: 180672866
• PubChem CID: 107604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1710614
• LogD (pH = 7.4): 1.1710614
• Log P: 1.1710614
• Molar Refractivity: 34.6039 cm^3
• Polarizability: 13.632957 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186-187°C
• Refractive Index: 1.4620

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%