4-bromo-2-chloro-6-[(dimethylamino)methyl]phenol

• ChemBase ID: 43192
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: c1(c(c(cc(c1)Br)Cl)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(Br)cc(c1O)Cl)C
• InChI: InChI=1S/C9H11BrClNO/c1-12(2)5-6-3-7(10)4-8(11)9(6)13/h3-4,13H,5H2,1-2H3
• InChIKey: HONZMVUOKSZIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-[(dimethylamino)methyl]phenol
• IUPAC Traditional name: 4-bromo-2-chloro-6-[(dimethylamino)methyl]phenol
• Synonyms: 4-Bromo-2-chloro-6-[(dimethylamino)methyl]phenol; 4-Bromo-2-chloro-6-[(dimethylamino)methyl]benzenol

Database IDs

• MDL Number: MFCD08443982
• PubChem SID: 162047955
• PubChem CID: 18526089

CALCULATED PROPERTIES

• Acid pKa: 6.360047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79027164
• LogD (pH = 7.4): 1.642725
• Log P: 1.6489311
• Molar Refractivity: 59.0092 cm^3
• Polarizability: 22.715883 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

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

Product Information

• Purity: >95%