5-bromopentyl acetate

• ChemBase ID: 107892
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: CC(=O)OCCCCCBr
• Canonical SMILES: BrCCCCCOC(=O)C
• InChI: InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
• InChIKey: JIHJLQWUVZUKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentyl acetate
• IUPAC Traditional name: 5-bromopentyl acetate
• Synonyms: 5-Bromopentyl acetate; 5-BROMO-n-AMYL ACETATE; Acetic acid 5-bromopentyl ester; 5-Bromoamyl acetate; 5-溴戊基乙酸酯; 乙酸5-溴戊醇酯

Database IDs

• CAS Number: 15848-22-3
• EC Number: 239-961-8
• MDL Number: MFCD00039204
• Beilstein Number: 1752109
• PubChem SID: 162088807; 24864195
• PubChem CID: 85140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7944245
• LogD (pH = 7.4): 1.7944245
• Log P: 1.7944245
• Molar Refractivity: 43.8506 cm^3
• Polarizability: 17.213797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110 °C/15 mmHg(lit.); 109-110°C/15mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.255; 1.255 g/mL at 25 °C(lit.)
• Refractive Index: 1.4620; n20/D 1.462(lit.)

Safety Information

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

Product Information

• Purity: 96%; 98%
• Linear Formula: CH3CO2(CH2)5Br

DETAILS

MP Biomedicals - 05205354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 387843

Packaging
25 mL in glass bottle