1-bromocyclobutane-1-carboxylic acid

• ChemBase ID: 236185
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: C(=O)(C1(Br)CCC1)O
• Canonical SMILES: OC(=O)C1(Br)CCC1
• InChI: InChI=1S/C5H7BrO2/c6-5(4(7)8)2-1-3-5/h1-3H2,(H,7,8)
• InChIKey: YREQYUFYDFSXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-bromocyclobutane-1-carboxylic acid
• Synonyms: 1-bromocyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08861855
• PubChem SID: 164292095
• PubChem CID: 301573

CALCULATED PROPERTIES

• Acid pKa: 2.9455838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87413156
• LogD (pH = 7.4): -1.8429317
• Log P: 1.6377738
• Molar Refractivity: 32.2324 cm^3
• Polarizability: 12.75473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%