8-bromo-6-chloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 50804
• Molecular Formular: C9H6BrClO2
• Molecular Mass: 261.49974
• Monoisotopic Mass: 259.92396911
• SMILES: c12c(c(cc(c2)Cl)Br)OCCC1=O
• Canonical SMILES: Clc1cc(Br)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6BrClO2/c10-7-4-5(11)3-6-8(12)1-2-13-9(6)7/h3-4H,1-2H2
• InChIKey: YSDPWUIFEAAHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-bromo-6-chloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-bromo-6-chloro-3,4-dihydro-2H-1-benzopyran-4-one; 8-Bromo-6-chloro-2,3-dihydro-4H-chromen-4-one

Database IDs

• CAS Number: 890839-47-1
• MDL Number: MFCD11207564
• PubChem SID: 162055567
• PubChem CID: 43155003

CALCULATED PROPERTIES

• Acid pKa: 14.137935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6843612
• LogD (pH = 7.4): 2.684361
• Log P: 2.6843612
• Molar Refractivity: 53.4919 cm^3
• Polarizability: 20.71442 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%