6-ethyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 146083
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: CCc1ccc2c(c1)c(=O)c(co2)C=O
• Canonical SMILES: CCc1ccc2c(c1)c(=O)c(co2)C=O
• InChI: InChI=1S/C12H10O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h3-7H,2H2,1H3
• InChIKey: XCKTXKYXKJJGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-ethyl-4-oxochromene-3-carbaldehyde
• Synonyms: 6-ethyl-4-oxo-4H-chromene-3-carbaldehyde; 6-Ethyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 6-Ethyl-3-formylchromone; 6-乙基-4-氧代-4H-1-苯并吡喃-3-甲醛; 6-乙基-3-甲酰基色酮

Database IDs

• CAS Number: 42059-78-9
• MDL Number: MFCD00192155
• PubChem SID: 24865050; 162240282
• PubChem CID: 2758849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0560975
• LogD (pH = 7.4): 2.0560975
• Log P: 2.0560975
• Molar Refractivity: 56.0792 cm^3
• Polarizability: 21.131145 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C; 108-110 °C(lit.)
• Hydrophobicity(logP): 1.983

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H10O3

DETAILS

Sigma Aldrich - 402133

Packaging
1 g in glass bottle