4-chloro-6-methyl-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 152984
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: Cc1ccc2c(c1)c(c(c(=O)o2)C=O)Cl
• Canonical SMILES: O=Cc1c(=O)oc2c(c1Cl)cc(cc2)C
• InChI: InChI=1S/C11H7ClO3/c1-6-2-3-9-7(4-6)10(12)8(5-13)11(14)15-9/h2-5H,1H3
• InChIKey: HXSVKJZDKJJYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-methyl-2-oxochromene-3-carbaldehyde
• Synonyms: 4-Chloro-3-formyl-6-methylcoumarin; 4-氯-3-甲酰基-6-甲基香豆素

Database IDs

• CAS Number: 51069-84-2
• MDL Number: MFCD02683799
• PubChem SID: 162247125; 24879108
• PubChem CID: 1268281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.879471
• LogD (pH = 7.4): 1.879471
• Log P: 1.879471
• Molar Refractivity: 56.4549 cm^3
• Polarizability: 21.257582 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7ClO3

DETAILS

Sigma Aldrich - 550345

Packaging
1 g in glass bottle