ethyl 2-bromohexanoate

• ChemBase ID: 10717
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: CCCCC(C(=O)OCC)Br
• Canonical SMILES: CCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
• InChIKey: KOUAQOCYMAENKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromohexanoate
• IUPAC Traditional name: ethyl 2-bromohexanoate
• Synonyms: ETHYL-α-BROMOCAPROATE; Ethyl 2-bromocapronate; Ethyl 2-bromohexanoate; 2-Bromohexanoic acid ethyl ester; Ethyl 2-bromocaproate; 2-溴正己酸乙酯; 2-溴己酸乙酯; 2-溴代己酸乙酯

Database IDs

• CAS Number: 615-96-3
• EC Number: 210-455-9
• MDL Number: MFCD00000162
• PubChem SID: 24854984; 160974024
• PubChem CID: 79072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9826193
• LogD (pH = 7.4): 2.9826193
• Log P: 2.9826193
• Molar Refractivity: 48.118 cm^3
• Polarizability: 19.02294 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213°C-215°C; 213-215 °C(lit.); 213-215°C
• Flash Point: 204.8 °F; 96 °C
• Density: 1.221; 1.221 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 97%; 99%; 99+%
• Linear Formula: CH3(CH2)3CHBrCOOCH2CH3

DETAILS

MP Biomedicals - 05211707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 249289

Packaging
5, 25 g in glass bottle