2-bromo-5-ethoxy-4-methoxybenzoyl chloride

• ChemBase ID: 56899
• Molecular Formular: C10H10BrClO3
• Molecular Mass: 293.5416
• Monoisotopic Mass: 291.95018386
• SMILES: c1(c(cc(c(c1)Br)C(=O)Cl)OCC)OC
• Canonical SMILES: CCOc1cc(C(=O)Cl)c(cc1OC)Br
• InChI: InChI=1S/C10H10BrClO3/c1-3-15-9-4-6(10(12)13)7(11)5-8(9)14-2/h4-5H,3H2,1-2H3
• InChIKey: KEGBFVRCVUYMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-ethoxy-4-methoxybenzoyl chloride
• IUPAC Traditional name: 2-bromo-5-ethoxy-4-methoxybenzoyl chloride
• Synonyms: 2-Bromo-5-ethoxy-4-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197950
• PubChem SID: 162061662
• PubChem CID: 46779701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9743764
• LogD (pH = 7.4): 2.9743764
• Log P: 2.9743764
• Molar Refractivity: 62.4705 cm^3
• Polarizability: 23.9521 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false