6-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 807649
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C1C(Oc2ccc(cc2C1)Br)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)Br
• InChI: InChI=1S/C10H9BrO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
• InChIKey: LDOBEICKZURYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 6-BROMOCHROMANE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 99199-54-9

CALCULATED PROPERTIES

• Acid pKa: 2.6868234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.021221902
• LogD (pH = 7.4): -0.7431956
• Log P: 2.758724
• Molar Refractivity: 53.8845 cm^3
• Polarizability: 21.094893 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%