6-bromo-2H-chromene-3-carbaldehyde

• ChemBase ID: 257598
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: c12C=C(COc1ccc(c2)Br)C=O
• Canonical SMILES: Brc1cc2C=C(COc2cc1)C=O
• InChI: InChI=1S/C10H7BrO2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-5H,6H2
• InChIKey: UMACKWGLPRYSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57543-37-0
• MDL Number: MFCD01662415
• PubChem SID: 164313508
• PubChem CID: 42427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2219079
• LogD (pH = 7.4): 2.2219079
• Log P: 2.2219079
• Molar Refractivity: 54.091 cm^3
• Polarizability: 20.368338 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%; 98%