4-amino-2-bromophenol

• ChemBase ID: 16230
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1c(cc(c(c1)O)Br)N
• Canonical SMILES: Nc1ccc(c(c1)Br)O
• InChI: InChI=1S/C6H6BrNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: CBQJZWGBFZAUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromophenol
• IUPAC Traditional name: 4-amino-2-bromophenol
• Synonyms: 4-Amino-2-bromophenol; 4-Amino-2-bromophenol

Database IDs

• CAS Number: 16750-67-7
• MDL Number: MFCD06656565
• Beilstein Number: 2802564
• PubChem SID: 160979537
• PubChem CID: 14440265

CALCULATED PROPERTIES

• Acid pKa: 9.027606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5591569
• LogD (pH = 7.4): 1.5983111
• Log P: 1.6095072
• Molar Refractivity: 40.3621 cm^3
• Polarizability: 14.964595 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥96.5% (GCF); 97%; 98%
• Shelf Life: (expiry date on the label)
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 727539

Packaging
1 g in glass bottle