ethyl 2-bromopentanoate

• ChemBase ID: 149455
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: CCCC(C(=O)OCC)Br
• Canonical SMILES: CCCC(C(=O)OCC)Br
• InChI: InChI=1S/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
• InChIKey: ORSIRXYHFPHWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromopentanoate
• IUPAC Traditional name: ethyl 2-bromopentanoate
• Synonyms: Ethyl 2-bromovalerate; 2-Bromovaleric acid ethyl ester; Ethyl 2-bromopentanoate; ethyl 2-bromopentanoate; 2-溴戊酸乙酯

Database IDs

• CAS Number: 615-83-8
• EC Number: 210-450-1
• MDL Number: MFCD00000159
• Beilstein Number: 1098901
• PubChem SID: 24894413; 162243620
• PubChem CID: 79071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5380507
• LogD (pH = 7.4): 2.5380507
• Log P: 2.5380507
• Molar Refractivity: 43.517 cm^3
• Polarizability: 17.220507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-192 °C(lit.); 190-192°C
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 1.226; 1.226 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448(lit.)
• Hydrophobicity(logP): 2.551

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45-60; 23-26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: CH3CH2CH2CH(Br)CO2C2H5

DETAILS

Sigma Aldrich - E14608

Packaging
25, 100 g in glass bottle