16-bromohexadecanoic acid

• ChemBase ID: 91044
• Molecular Formular: C16H31BrO2
• Molecular Mass: 335.32014
• Monoisotopic Mass: 334.15074223
• SMILES: BrCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
• InChIKey: PFNCOYVEMJYEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-bromohexadecanoic acid
• IUPAC Traditional name: 16-bromohexadecanoic acid
• Synonyms: 16-Bromohexadecanoic acid; 16-Bromohexadecanoic acid; 16-溴十六烷酸

Database IDs

• CAS Number: 2536-35-8
• MDL Number: MFCD00040779
• PubChem SID: 24868401; 24880220; 162077748
• PubChem CID: 620397

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.704186
• LogD (pH = 7.4): 3.9450507
• Log P: 6.359991
• Molar Refractivity: 85.0468 cm^3
• Polarizability: 33.33674 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.); 69-70°C; 70-73 °C(lit.)
• Boiling Point: 214-217 °C/1 mmHg(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 85%
• Grade: technical grade
• Impurities: <15% 16-[(16-bromo-1-oxohexadecyl)oxy]hexadecanoic acid
• Linear Formula: BrCH2(CH2)14CO2H

DETAILS

Apollo Scientific Ltd - OR6482

Radiopharmaceutical precursor

Sigma Aldrich - 568708

Packaging
5 g in glass bottle

Sigma Aldrich - 448338

Packaging
1, 5 g in glass bottle