methyl 6-bromo-3-methoxy-2-methylbenzoate

• ChemBase ID: 61908
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(c(ccc1Br)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Br)ccc(c1C)OC
• InChI: InChI=1S/C10H11BrO3/c1-6-8(13-2)5-4-7(11)9(6)10(12)14-3/h4-5H,1-3H3
• InChIKey: TUXBCXWWUOZFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-3-methoxy-2-methylbenzoate
• IUPAC Traditional name: methyl 6-bromo-3-methoxy-2-methylbenzoate
• Synonyms: Methyl 6-bromo-3-methoxy-2-methylbenzoate

Database IDs

• CAS Number: 55289-16-2
• MDL Number: MFCD16660004
• PubChem SID: 162027647
• PubChem CID: 54335079

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: 21.927563 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%