6-bromo-2H-chromene-3-carboxylic acid

• ChemBase ID: 253216
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: C1(=Cc2c(OC1)ccc(c2)Br)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)ccc(c2)Br
• InChI: InChI=1S/C10H7BrO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: NXMIFPOLKMLPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2H-chromene-3-carboxylic acid
• Synonyms: 6-bromo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 380607-15-8
• MDL Number: MFCD04035698
• PubChem SID: 164309126
• PubChem CID: 16227699

CALCULATED PROPERTIES

• Acid pKa: 2.8188674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24392402
• LogD (pH = 7.4): -1.1120132
• Log P: 2.380524
• Molar Refractivity: 55.0164 cm^3
• Polarizability: 20.90644 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%; 98%