9-bromononanoic acid

• ChemBase ID: 10665
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: BrCCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCC(=O)O
• InChI: InChI=1S/C9H17BrO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)
• InChIKey: XEGRKZRPTBNSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromononanoic acid
• IUPAC Traditional name: 9-bromononanoic acid
• Synonyms: 9-Bromononanoic acid; 9-Bromononanoic acid, tech

Database IDs

• CAS Number: 41059-02-3
• MDL Number: MFCD00046564
• PubChem SID: 160973972
• PubChem CID: 548221

CALCULATED PROPERTIES

• Acid pKa: 4.2689767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9943746
• LogD (pH = 7.4): 0.26265028
• Log P: 3.2480106
• Molar Refractivity: 52.8398 cm^3
• Polarizability: 20.593624 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39°C
• Boiling Point: 165°C/3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%