2H-chromene-3-carbaldehyde

• ChemBase ID: 12851
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c12c(OCC(=C1)C=O)cccc2
• Canonical SMILES: O=CC1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C10H8O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-6H,7H2
• InChIKey: RISKINCQRSLFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2H-chromene-3-carbaldehyde
• Synonyms: 2H-Chromene-3-carbaldehyde; 2H-chromene-3-carboxaldehyde

Database IDs

• CAS Number: 51593-69-2
• MDL Number: MFCD01662414
• PubChem SID: 160976158
• PubChem CID: 40066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4531552
• LogD (pH = 7.4): 1.4531552
• Log P: 1.4531552
• Molar Refractivity: 46.4682 cm^3
• Polarizability: 17.54274 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.997
• Hydrophobicity(logP): 1.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Classification: Derivatives & analogs of Natural Compounds