1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-one

• ChemBase ID: 40120
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c12cc(C(=O)CBr)ccc1OCO2
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
• InChIKey: QBXCVQVFPVXAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-bromoethanone
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-bromo-1-ethanone; 5-(Bromoacetyl)-1,3-benzodioxolane; 1-(1,3-benzodioxol-5-yl)-2-bromoethan-1-one; 1-(1,3-benzodioxol-5-yl)-2-bromoethanone

Database IDs

• CAS Number: 40288-65-1
• MDL Number: MFCD01910077
• PubChem SID: 162044883
• PubChem CID: 243777

CALCULATED PROPERTIES

• Acid pKa: 15.505511
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8769659
• LogD (pH = 7.4): 1.8769659
• Log P: 1.8769659
• Molar Refractivity: 49.9644 cm^3
• Polarizability: 19.40277 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C; 91-93°C; 92 - 94 °C; 92-94°C
• Partition Coefficient: 2.098
• Hydrophobicity(logP): 1.639

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 95+%; 97%