methyl 16-bromohexadecanoate

• ChemBase ID: 91050
• Molecular Formular: C17H33BrO2
• Molecular Mass: 349.34672
• Monoisotopic Mass: 348.1663923
• SMILES: O(C(=O)CCCCCCCCCCCCCCCBr)C
• Canonical SMILES: BrCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C17H33BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-16H2,1H3
• InChIKey: ZYTQDEJMRYPSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 16-bromohexadecanoate
• IUPAC Traditional name: methyl 16-bromohexadecanoate
• Synonyms: Methyl 16-bromopalmitate; Methyl 16-bromohexadecanoate; 16-bromohexadecanoic acid, methyl ester; Methyl 16-bromohexadecanoate; 16-溴十六烷酸甲基酯; 16-溴十六烷酸甲酯

Database IDs

• CAS Number: 26825-89-8
• MDL Number: MFCD00040769
• PubChem SID: 162077754
• PubChem CID: 2736822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.505885
• LogD (pH = 7.4): 6.505885
• Log P: 6.505885
• Molar Refractivity: 89.8159 cm^3
• Polarizability: 35.410255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 30-34 °C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H33BrO2

DETAILS

Apollo Scientific Ltd - OR6490

Radiopharmaceutical precursor

Sigma Aldrich - 684511

Application
Omega-functionalized long chain protected carboxylic acid. Utility: building block for self-assembled monolayer molecules.1
Packaging
1, 5 g in glass bottle