6-chloro-2-phenyl-4H-chromen-4-one

• ChemBase ID: 137027
• Molecular Formular: C15H9ClO2
• Molecular Mass: 256.68376
• Monoisotopic Mass: 256.02910721
• SMILES: c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
• InChIKey: IFNDLWHUYFSXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-chloroflavone
• Synonyms: 6-Chloroflavone; 6-氯黄酮

Database IDs

• CAS Number: 10420-73-2
• MDL Number: MFCD00209560
• PubChem SID: 24866137; 162231293
• PubChem CID: 248021

CALCULATED PROPERTIES

• Acid pKa: 15.472861
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5714297
• LogD (pH = 7.4): 3.5714297
• Log P: 3.5714297
• Molar Refractivity: 71.776 cm^3
• Polarizability: 27.123228 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °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

Pharmacology Properties

• Gene Information: human ... ADORA3(140)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H9ClO2

DETAILS

Sigma Aldrich - 417300

Packaging
1 g in glass bottle