2-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 249552
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1(c(cc2c(c1)OCCO2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C10H9BrO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13)
• InChIKey: RAWVTZMLRYXFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

Database IDs

• CAS Number: 98947-00-3
• MDL Number: MFCD02664762
• PubChem SID: 164305462
• PubChem CID: 4291644

CALCULATED PROPERTIES

• Acid pKa: 2.789398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7572087
• LogD (pH = 7.4): -1.6019869
• Log P: 1.8928792
• Molar Refractivity: 55.9458 cm^3
• Polarizability: 21.861134 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%