methyl 2-bromo-5-methoxy-4-methylbenzoate

• ChemBase ID: 61909
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(cc(c(cc1Br)C)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1Br)C
• InChI: InChI=1S/C10H11BrO3/c1-6-4-8(11)7(10(12)14-3)5-9(6)13-2/h4-5H,1-3H3
• InChIKey: PVSLEQAPQWFIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-methoxy-4-methylbenzoate
• IUPAC Traditional name: methyl 2-bromo-5-methoxy-4-methylbenzoate
• Synonyms: Methyl 2-bromo-5-methoxy-4-methylbenzoate

Database IDs

• MDL Number: MFCD20921581
• PubChem SID: 162027648
• PubChem CID: 20428669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1012256
• LogD (pH = 7.4): 3.1012256
• Log P: 3.1012256
• Molar Refractivity: 57.2105 cm^3
• Polarizability: 21.926619 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%