6-chloro-2H-chromene-3-carbaldehyde

• ChemBase ID: 114763
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: c12C=C(COc1ccc(c2)Cl)C=O
• Canonical SMILES: Clc1cc2C=C(COc2cc1)C=O
• InChI: InChI=1S/C10H7ClO2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-5H,6H2
• InChIKey: VCRXKYYFRXENHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57544-34-0
• MDL Number: MFCD01662416
• PubChem SID: 162099760
• PubChem CID: 42465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0571997
• LogD (pH = 7.4): 2.0571997
• Log P: 2.0571997
• Molar Refractivity: 51.273 cm^3
• Polarizability: 19.41842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.626
• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%; 98%