1-benzoxepine-4-carboxylic acid

• ChemBase ID: 118678
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C11H8O3/c12-11(13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-7H,(H,12,13)
• InChIKey: YUXCMLDLILCXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoxepine-4-carboxylic acid
• IUPAC Traditional name: 1-benzoxepine-4-carboxylic acid
• Synonyms: 1-Benzoxepine-4-carboxylic acid

Database IDs

• CAS Number: 923169-40-8
• MDL Number: MFCD08541457
• PubChem SID: 162102966
• PubChem CID: 16649195

CALCULATED PROPERTIES

• Acid pKa: 3.8066108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21660085
• LogD (pH = 7.4): -1.3469225
• Log P: 1.9124117
• Molar Refractivity: 52.2417 cm^3
• Polarizability: 19.583097 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.971

Product Information

• Purity: 94%