5-amino-2-fluorophenol

• ChemBase ID: 51781
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1(cc(N)ccc1F)O
• Canonical SMILES: Nc1ccc(c(c1)O)F
• InChI: InChI=1S/C6H6FNO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H,8H2
• InChIKey: XQYICHLOAMMXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluorophenol
• IUPAC Traditional name: 5-amino-2-fluorophenol
• Synonyms: 5-Amino-2-fluorophenol; 4-Fluoro-3-hydroxyaniline; 5-Amino-2-fluorophenol 95+%; 5-Amino-2-fluorophenol

Database IDs

• CAS Number: 100367-48-4
• MDL Number: MFCD13185335
• PubChem SID: 162056544
• PubChem CID: 22641413

CALCULATED PROPERTIES

• Acid pKa: 8.690246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9797869
• LogD (pH = 7.4): 0.96186036
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.787758 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C; 156-158°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; >97%; 97%