5-bromo-2-phenoxyaniline hydrochloride

• ChemBase ID: 20591
• Molecular Formular: C12H11BrClNO
• Molecular Mass: 300.57884
• Monoisotopic Mass: 298.97125366
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccccc1.Cl
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H10BrNO.ClH/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10;/h1-8H,14H2;1H
• InChIKey: ODILWJABZJOLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenoxyaniline hydrochloride
• IUPAC Traditional name: 5-bromo-2-phenoxyaniline hydrochloride
• Synonyms: 5-Bromo-2-phenoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD09997941
• PubChem SID: 160983898
• PubChem CID: 46735608

CALCULATED PROPERTIES

• Acid pKa: 19.978342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4130466
• LogD (pH = 7.4): 3.4133558
• Log P: 3.4133596
• Molar Refractivity: 64.622 cm^3
• Polarizability: 24.514143 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false