6,8-dichloro-3-methyl-4H-chromen-4-one

• ChemBase ID: 151459
• Molecular Formular: C10H6Cl2O2
• Molecular Mass: 229.05944
• Monoisotopic Mass: 227.97448479
• SMILES: Cc1coc2c(c1=O)cc(cc2Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)c(co2)C
• InChI: InChI=1S/C10H6Cl2O2/c1-5-4-14-10-7(9(5)13)2-6(11)3-8(10)12/h2-4H,1H3
• InChIKey: PDDRNWBKVYJALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-3-methyl-4H-chromen-4-one
• IUPAC Traditional name: 6,8-dichloro-3-methylchromen-4-one
• Synonyms: 6,8-Dichloro-3-methyl-4H-1-benzopyran-4-one; 6,8-Dichloro-3-methylchromone; 6,8-二氯-3-甲基-4H-1-苯并吡喃-4-酮; 6,8-二氯-3-甲基色酮

Database IDs

• CAS Number: 57645-95-1
• MDL Number: MFCD00218605
• PubChem SID: 162245612; 24867465
• PubChem CID: 726502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2731204
• LogD (pH = 7.4): 3.2731204
• Log P: 3.2731204
• Molar Refractivity: 55.2548 cm^3
• Polarizability: 21.279104 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6Cl2O2

DETAILS

Sigma Aldrich - 438650

Packaging
5 g in glass bottle