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

• ChemBase ID: 806657
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C1(COc2ccc(cc2C1)Br)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2cc(Br)ccc2OC1
• InChI: InChI=1S/C10H9BrO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)
• InChIKey: BWCZGYZFEWAXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 923225-74-5

CALCULATED PROPERTIES

• Acid pKa: 3.0532248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033604495
• LogD (pH = 7.4): -1.0204862
• Log P: 2.4474363
• Molar Refractivity: 54.1405 cm^3
• Polarizability: 21.095375 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%