N-phenylhydroxylamine

• ChemBase ID: 128929
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: ONc1ccccc1
• Canonical SMILES: ONc1ccccc1
• InChI: InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
• InChIKey: CKRZKMFTZCFYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylhydroxylamine
• IUPAC Traditional name: phenylhydroxylamine
• Synonyms: beta-henylhydroxylamine; N-hydroxyaniline; phenylhydroxylamine; N-hydroxybenzeneamine; hydroxylaminobenzene; Phenylhydroxylamine; N-Hydroxybenzenamine; N-Phenylhydroxylamine; N-羟基苯胺; N-苯基羟胺

Database IDs

• CAS Number: 100-65-2
• EC Number: 202-875-6
• MDL Number: MFCD00045718
• PubChem SID: 162223231
• PubChem CID: 7518
• Wikipedia Title: Phenylhydroxylamine

CALCULATED PROPERTIES

• Acid pKa: 15.031734
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4815158
• LogD (pH = 7.4): 1.4815158
• Log P: 1.4815158
• Molar Refractivity: 33.0452 cm^3
• Polarizability: 12.076853 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow needles
• Melting Point: 80-81 °C; 80-84 °C

Safety Information

• RTECS: NC4900000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; 97.0-103.0% (with HClO4)
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 671576

Packaging
1, 5 g in poly bottle