ethyl 2-bromooctanoate

• ChemBase ID: 147624
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: CCCCCCC(C(=O)OCC)Br
• Canonical SMILES: CCCCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
• InChIKey: JIQJOKSCSVMZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromooctanoate
• IUPAC Traditional name: ethyl 2-bromooctanoate
• Synonyms: Ethyl 2-bromooctanoate; Ethyl 2-bromocaprylate; 2-Bromooctanoic acid ethyl ester; Ethyl 2-bromooctanoate; Ethyl 2-bromooctanoate; 2-溴辛酸乙酯

Database IDs

• CAS Number: 5445-29-4
• EC Number: 226-647-0
• MDL Number: MFCD00042603
• Beilstein Number: 1767535
• PubChem SID: 162241811; 24850762
• PubChem CID: 95580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8717566
• LogD (pH = 7.4): 3.8717566
• Log P: 3.8717566
• Molar Refractivity: 57.32 cm^3
• Polarizability: 22.644278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-140 °C/25 mmHg(lit.); 137-140°C/25mm
• Flash Point: 106°C(222°F); 107 °C; 224.6 °F
• Density: 1.167; 1.167 g/mL at 25 °C(lit.)
• Refractive Index: 1.4530; n20/D 1.452(lit.); n20/D 1.453

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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); 97%; 98%; 98+%
• Linear Formula: CH3(CH2)5CHBrCOOC2H5

DETAILS

Sigma Aldrich - 17870

Packaging
50 mL in glass bottle

Sigma Aldrich - 414409

Packaging
50 mL in glass bottle