4,6-dichloro-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 153006
• Molecular Formular: C10H4Cl2O3
• Molecular Mass: 243.04296
• Monoisotopic Mass: 241.95374935
• SMILES: c1cc2c(cc1Cl)c(c(c(=O)o2)C=O)Cl
• Canonical SMILES: O=Cc1c(=O)oc2c(c1Cl)cc(cc2)Cl
• InChI: InChI=1S/C10H4Cl2O3/c11-5-1-2-8-6(3-5)9(12)7(4-13)10(14)15-8/h1-4H
• InChIKey: OKMFWQALBSVSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4,6-dichloro-2-oxochromene-3-carbaldehyde
• Synonyms: 4,6-Dichloro-3-formylcoumarin; 4,6-二氯-3-甲酰基香豆素

Database IDs

• CAS Number: 51069-87-5
• MDL Number: MFCD02683797
• PubChem SID: 162247147; 24879109
• PubChem CID: 1268282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9700942
• LogD (pH = 7.4): 1.9700942
• Log P: 1.9700942
• Molar Refractivity: 56.2185 cm^3
• Polarizability: 21.44625 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C10H4Cl2O3

DETAILS

Sigma Aldrich - 550353

Packaging
1 g in glass bottle