methyl 4-(2-bromoethoxy)-3-chlorobenzoate

• ChemBase ID: 283940
• Molecular Formular: C10H10BrClO3
• Molecular Mass: 293.5416
• Monoisotopic Mass: 291.95018386
• SMILES: C(=O)(c1cc(c(cc1)OCCBr)Cl)OC
• Canonical SMILES: BrCCOc1ccc(cc1Cl)C(=O)OC
• InChI: InChI=1S/C10H10BrClO3/c1-14-10(13)7-2-3-9(8(12)6-7)15-5-4-11/h2-3,6H,4-5H2,1H3
• InChIKey: KCXJTYFMIJPMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-bromoethoxy)-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-(2-bromoethoxy)-3-chlorobenzoate
• Synonyms: methyl 4-(2-bromoethoxy)-3-chlorobenzoate

Database IDs

• MDL Number: MFCD20502028
• PubChem SID: 180669471
• PubChem CID: 54595805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2730813
• LogD (pH = 7.4): 3.2730813
• Log P: 3.2730813
• Molar Refractivity: 61.6781 cm^3
• Polarizability: 23.900782 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.549

Product Information

• Purity: 95%