19-bromononadecanoic acid

• ChemBase ID: 91045
• Molecular Formular: C19H37BrO2
• Molecular Mass: 377.39988
• Monoisotopic Mass: 376.19769242
• SMILES: BrCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C19H37BrO2/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h1-18H2,(H,21,22)
• InChIKey: FLMPHTLDVWMADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-bromononadecanoic acid
• IUPAC Traditional name: 19-bromononadecanoic acid
• Synonyms: 19-Bromononadecanoic acid

Database IDs

• CAS Number: 78774-38-6
• MDL Number: MFCD00082606
• PubChem SID: 162077749
• PubChem CID: 2735598

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.037892
• LogD (pH = 7.4): 5.2787566
• Log P: 7.6936975
• Molar Refractivity: 98.8498 cm^3
• Polarizability: 38.829674 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6484

Radiopharmaceutical precursor