4-bromo-3-[(dimethylamino)methyl]phenol

• ChemBase ID: 91799
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: N(Cc1c(ccc(c1)O)Br)(C)C
• Canonical SMILES: CN(Cc1cc(O)ccc1Br)C
• InChI: InChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(12)3-4-9(7)10/h3-5,12H,6H2,1-2H3
• InChIKey: ZOJBOFJPDLZFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-[(dimethylamino)methyl]phenol
• IUPAC Traditional name: 4-bromo-3-[(dimethylamino)methyl]phenol
• Synonyms: 2-Bromo-N,N-dimethyl-5-hydroxybenzylamine; 1-(2-Bromo-5-hydroxyphenyl)-N,N-dimethylmethylamine; 4-Bromo-3-[(dimethylamino)methyl]phenol; 4-BROMO-3-DIMETHYLAMINOMETHYLPHENOL

Database IDs

• CAS Number: 848848-16-8
• MDL Number: MFCD06657798
• PubChem SID: 162078497
• PubChem CID: 4340007

CALCULATED PROPERTIES

• Acid pKa: 8.973838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1200134
• LogD (pH = 7.4): 2.2821355
• Log P: 2.37983
• Molar Refractivity: 54.2044 cm^3
• Polarizability: 20.73994 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%