2-bromooctadecanoic acid

• ChemBase ID: 91053
• Molecular Formular: C18H35BrO2
• Molecular Mass: 363.3733
• Monoisotopic Mass: 362.18204236
• SMILES: OC(=O)C(CCCCCCCCCCCCCCCC)Br
• Canonical SMILES: CCCCCCCCCCCCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)
• InChIKey: KRBFFJIZAKABSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromooctadecanoic acid
• IUPAC Traditional name: 2-bromooctadecanoic acid
• Synonyms: 2-Bromooctadecanoic acid; α-BROMOSTEARIC ACID PRACTICAL GRADE

Database IDs

• CAS Number: 142-94-9
• EC Number: 205-573-2
• MDL Number: MFCD00021694
• PubChem SID: 162077757
• PubChem CID: 97917

CALCULATED PROPERTIES

• Acid pKa: 3.59545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9149947
• LogD (pH = 7.4): 4.4701195
• Log P: 7.814741
• Molar Refractivity: 93.8123 cm^3
• Polarizability: 37.00464 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: Irritant

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05208769

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR6493

Radiopharmaceutical precursor