2-amino-6-bromo-4-methoxyphenol

• ChemBase ID: 51127
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(c(cc(cc1Br)OC)N)O
• Canonical SMILES: COc1cc(N)c(c(c1)Br)O
• InChI: InChI=1S/C7H8BrNO2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,9H2,1H3
• InChIKey: QOWCASMWCNULKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-4-methoxyphenol
• IUPAC Traditional name: 2-amino-6-bromo-4-methoxyphenol
• Synonyms: 3-Bromo-2-hydroxy-5-methoxyaniline; 3-Amino-5-bromo-4-hydroxyanisole; 2-Amino-6-bromo-4-methoxyphenol 93%; 2-Amino-6-bromo-4-methoxybenzenol; 2-amino-6-bromo-4-methoxyphenol

Database IDs

• CAS Number: 206872-01-7
• MDL Number: MFCD03695460
• PubChem SID: 162055890
• PubChem CID: 11171982

CALCULATED PROPERTIES

• Acid pKa: 9.377937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4494503
• LogD (pH = 7.4): 1.4472606
• Log P: 1.4518359
• Molar Refractivity: 46.8253 cm^3
• Polarizability: 17.530739 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C; 99°C°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 97%