methyl 5-bromo-2-(prop-2-yn-1-yloxy)benzoate

• ChemBase ID: 44753
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c1(C(=O)OC)c(ccc(c1)Br)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1C(=O)OC)Br
• InChI: InChI=1S/C11H9BrO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h1,4-5,7H,6H2,2H3
• InChIKey: HJPRARUAILLJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(prop-2-yn-1-yloxy)benzoate
• IUPAC Traditional name: methyl 5-bromo-2-(prop-2-yn-1-yloxy)benzoate
• Synonyms: Methyl 5-bromo-2-(2-propynyloxy)benzenecarboxylate

Database IDs

• CAS Number: 685126-90-3
• MDL Number: MFCD11841056
• PubChem SID: 162049516
• PubChem CID: 36995612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8158872
• LogD (pH = 7.4): 2.8158872
• Log P: 2.8158872
• Molar Refractivity: 59.7495 cm^3
• Polarizability: 22.738674 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%