methyl 4-(3-bromo-4-methoxyphenyl)benzoate

• ChemBase ID: 89588
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: O(C(=O)c1ccc(cc1)c1cc(c(cc1)OC)Br)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)Br)OC
• InChI: InChI=1S/C15H13BrO3/c1-18-14-8-7-12(9-13(14)16)10-3-5-11(6-4-10)15(17)19-2/h3-9H,1-2H3
• InChIKey: STNMJBRHLHFQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-bromo-4-methoxyphenyl)benzoate
• IUPAC Traditional name: methyl 4-(3-bromo-4-methoxyphenyl)benzoate
• Synonyms: Methyl 4-(3-bromo-4-methoxyphenyl)benzoate; 2-Bromo-4-[4-(methoxycarbonyl)phenyl]anisole; 3'-Bromo-4'-methoxy-4-(methoxycarbonyl)biphenyl; Methyl 3'-bromo-4'-methoxy-[1,1'-biphenyl]-4-carboxylate

Database IDs

• PubChem SID: 162104700
• PubChem CID: 71300058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2350297
• LogD (pH = 7.4): 4.2350297
• Log P: 4.2350297
• Molar Refractivity: 77.3055 cm^3
• Polarizability: 30.908642 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-149°C

Safety Information

• Storage Warning: Irritant/Light Sensitive