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

• ChemBase ID: 802995
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C1C(Oc2cc(ccc2C1)Br)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)cc(cc2)Br
• InChI: InChI=1S/C10H9BrO3/c11-7-3-1-6-2-4-8(10(12)13)14-9(6)5-7/h1,3,5,8H,2,4H2,(H,12,13)
• InChIKey: KDIAWNALFQDBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-BROMOCHROMANE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6697664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.006985895
• LogD (pH = 7.4): -0.7442248
• Log P: 2.758724
• Molar Refractivity: 53.8845 cm^3
• Polarizability: 21.095173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%