ethyl 5-bromopentanoate

• ChemBase ID: 69690
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: C(=O)(CCCCBr)OCC
• Canonical SMILES: BrCCCCC(=O)OCC
• InChI: InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
• InChIKey: AFRWBGJRWRHQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromopentanoate
• IUPAC Traditional name: ethyl 5-bromopentanoate
• Synonyms: Ethyl 5-bromovalerate; Ethyl 5-bromovalerate; ETHYL omega-BROMOVALERATE; Ethyl5-broMovalerate; ethyl 5-bromopentanoate; 5-Bromovaleric acid ethyl ester; Ethyl 5-bromopentanoate; 5-溴戊酸乙酯

Database IDs

• CAS Number: 14660-52-7
• EC Number: 238-705-2
• MDL Number: MFCD00000266
• Beilstein Number: 1752023
• PubChem SID: 162035416; 24851239; 24847885
• PubChem CID: 84580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.972438
• LogD (pH = 7.4): 1.972438
• Log P: 1.972438
• Molar Refractivity: 43.9535 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: 104-109 °C/12 mmHg(lit.); 227°C
• Flash Point: 103°C(217°F); 104 °C; 219.2 °F
• Density: 1.305 g/mL at 20 °C; 1.306; 1.321 g/mL at 25 °C(lit.)
• Refractive Index: 1.4580; n20/D 1.458(lit.); n20/D 1.459
• Hydrophobicity(logP): 2.151

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: Br(CH2)4COOC2H5

DETAILS

MP Biomedicals - 05205704

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129100

Packaging
5, 25, 100 g in glass bottle