5-bromo-2-(propan-2-yloxy)benzoyl chloride

• ChemBase ID: 56924
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: c1cc(c(cc1Br)C(=O)Cl)OC(C)C
• Canonical SMILES: CC(Oc1ccc(cc1C(=O)Cl)Br)C
• InChI: InChI=1S/C10H10BrClO2/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6H,1-2H3
• InChIKey: QKKMFJLBNVQRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yloxy)benzoyl chloride
• IUPAC Traditional name: 5-bromo-2-isopropoxybenzoyl chloride
• Synonyms: 5-Bromo-2-isopropoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197975
• PubChem SID: 162061687
• PubChem CID: 12863239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5486226
• LogD (pH = 7.4): 3.5486226
• Log P: 3.5486226
• Molar Refractivity: 60.4261 cm^3
• Polarizability: 23.19049 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false