4-bromobutyl acetate

• ChemBase ID: 84827
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: O=C(OCCCCBr)C
• Canonical SMILES: BrCCCCOC(=O)C
• InChI: InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
• InChIKey: UOABIRUEGSGTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobutyl acetate
• IUPAC Traditional name: 4-bromobutyl acetate
• Synonyms: 4-Bromobutyl acetate; 4-bromobutyl acetate; Acetic acid 4-bromobutyl ester; 1-Acetoxy-4-bromobutane; 4-溴丁基乙酸酯; 醋酸4-溴丁酯

Database IDs

• CAS Number: 4753-59-7
• EC Number: 225-277-7
• MDL Number: MFCD00000263
• Beilstein Number: 1749695
• PubChem SID: 24853641; 162071943
• PubChem CID: 78491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3498559
• LogD (pH = 7.4): 1.3498559
• Log P: 1.3498559
• Molar Refractivity: 39.2496 cm^3
• Polarizability: 15.418753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C/12 mmHg(lit.); 96-97°C/15mm
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.348; 1.348 g/mL at 25 °C(lit.)
• Refractive Index: 1.4600; n20/D 1.46(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CH3CO2(CH2)4Br

DETAILS

Sigma Aldrich - 227579

Packaging
10, 50 g in glass bottle