6-chloro-7-methyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 75455
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: o1cc(C=O)c(=O)c2c1cc(c(c2)Cl)C
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(c(c2)C)Cl
• InChI: InChI=1S/C11H7ClO3/c1-6-2-10-8(3-9(6)12)11(14)7(4-13)5-15-10/h2-5H,1H3
• InChIKey: NULJNFUEBPQUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-7-methyl-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Chloro-3-formyl-7-methylchromone; 6-Chloro-7-methyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 6-Chloro-3-formyl-7-methylchromone; 6-氯-7-甲基-4-氧-4H-1-苯并吡喃-3-甲醛; 6-氯-3-甲酰基-7-甲基色酮

Database IDs

• CAS Number: 64481-12-5
• MDL Number: MFCD00191919
• PubChem SID: 24865058; 162040373
• PubChem CID: 606638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2155735
• LogD (pH = 7.4): 2.2155735
• Log P: 2.2155735
• Molar Refractivity: 56.283 cm^3
• Polarizability: 21.204876 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °C(lit.); 183-185°C

Safety Information

• Storage Warning: Irritant
• 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

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H7ClO3

DETAILS

Sigma Aldrich - 402184

Packaging
1 g in glass bottle