7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 118732
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c1(c(cc2c(c1)OCCO2)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCCOc2cc1Br
• InChI: InChI=1S/C9H7BrO4/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2H2,(H,11,12)
• InChIKey: DMPSJWYHZMDSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 7-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 7-Bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• CAS Number: 59820-91-6
• MDL Number: MFCD00510294
• PubChem SID: 162098518
• PubChem CID: 2990611

CALCULATED PROPERTIES

• Acid pKa: 3.3184664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25260267
• LogD (pH = 7.4): -1.5094099
• Log P: 1.9127139
• Molar Refractivity: 51.8944 cm^3
• Polarizability: 20.04766 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.011

Product Information

• Purity: 95+%