2-amino-6-bromo-4-chlorophenol

• ChemBase ID: 144555
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: c1c(cc(c(c1N)O)Br)Cl
• Canonical SMILES: Clc1cc(N)c(c(c1)Br)O
• InChI: InChI=1S/C6H5BrClNO/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H,9H2
• InChIKey: ISKCLWHHJKNMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-4-chlorophenol
• IUPAC Traditional name: 2-amino-6-bromo-4-chlorophenol
• Synonyms: 2-Amino-6-bromo-4-chlorophenol; 2-amino-6-bromo-4-chlorophenol

Database IDs

• CAS Number: 179314-60-4
• MDL Number: MFCD16682953
• PubChem SID: 162238767
• PubChem CID: 15521089

CALCULATED PROPERTIES

• Acid pKa: 8.423664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.211992
• LogD (pH = 7.4): 2.1744187
• Log P: 2.2135518
• Molar Refractivity: 45.1669 cm^3
• Polarizability: 16.95211 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C; 83-87 °C
• Hydrophobicity(logP): 2.428

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H5BrClNO

DETAILS

Sigma Aldrich - 741485

Packaging
5 g in glass bottle