15-bromopentadecanoic acid

• ChemBase ID: 156640
• Molecular Formular: C15H29BrO2
• Molecular Mass: 321.29356
• Monoisotopic Mass: 320.13509217
• SMILES: C(CCCCCCCBr)CCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C15H29BrO2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h1-14H2,(H,17,18)
• InChIKey: OLACPKKVZSLCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-bromopentadecanoic acid
• IUPAC Traditional name: 15-bromopentadecanoic acid
• Synonyms: 15-Bromopentadecanoic acid; 15-溴十五烷酸

Database IDs

• CAS Number: 56523-59-2
• MDL Number: MFCD00210025
• Beilstein Number: 1780874
• PubChem SID: 24850782; 162250777
• PubChem CID: 552296

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2596173
• LogD (pH = 7.4): 3.500482
• Log P: 5.9154224
• Molar Refractivity: 80.4458 cm^3
• Polarizability: 31.508785 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-69 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (GC)
• Linear Formula: Br(CH2)14COOH