6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 262896
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: c12C(=O)CCSc1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCS2
• InChI: InChI=1S/C9H7BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: SBNPYDJTVGRDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one; 6-Bromothiochroman-4-one; 6-溴硫代苯并二氢吡喃-4-酮 95%

Database IDs

• CAS Number: 13735-13-2
• MDL Number: MFCD05664869
• PubChem SID: 164318806
• PubChem CID: 13953736

CALCULATED PROPERTIES

• Acid pKa: 15.32184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7624269
• LogD (pH = 7.4): 2.7624269
• Log P: 2.7624269
• Molar Refractivity: 55.032 cm^3
• Polarizability: 21.021555 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 66-69°C
• Hydrophobicity(logP): 3.102

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%