ethyl 2-bromotetradecanoate

• ChemBase ID: 138432
• Molecular Formular: C16H31BrO2
• Molecular Mass: 335.32014
• Monoisotopic Mass: 334.15074223
• SMILES: CCCCCCCCCCCCC(C(=O)OCC)Br
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3
• InChIKey: JQQZIRFEGUUJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromotetradecanoate
• IUPAC Traditional name: ethyl 2-bromotetradecanoate
• Synonyms: Ethyl 2-broMotetradecanoate; Ethyl 2-bromotetradecanoate; Ethyl 2-bromomyristate; 2-溴十四酸乙酯; 2-溴代十四酸乙酯

Database IDs

• CAS Number: 14980-92-8
• EC Number: 239-059-4
• MDL Number: MFCD00026594
• PubChem SID: 24894410; 162232688
• PubChem CID: 85791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.539169
• LogD (pH = 7.4): 6.539169
• Log P: 6.539169
• Molar Refractivity: 84.926 cm^3
• Polarizability: 33.586758 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 128-133 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.062 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: CH3(CH2)11CH(Br)CO2C2H5