methyl 4-bromo-3-methoxybenzoate

• ChemBase ID: 92779
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: O=C(c1cc(c(cc1)Br)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
• InChIKey: XLKDKHRGIJWOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-bromo-3-methoxybenzoate
• Synonyms: Methyl 4-bromo-3-methoxybenzoate; 2-Bromo-5-(methoxycarbonyl)anisole; Methyl 4-Bromo-m-anisate; Methyl 4-bromo-3-methoxybenzoate 98%

Database IDs

• CAS Number: 17100-63-9
• MDL Number: MFCD08436018
• PubChem SID: 162079477
• PubChem CID: 14570117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.587804
• LogD (pH = 7.4): 2.587804
• Log P: 2.587804
• Molar Refractivity: 52.1693 cm^3
• Polarizability: 20.193144 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%