[(2H)oxy]benzene

• ChemBase ID: 297743
• Molecular Formular: C6H6O
• Molecular Mass: 94.11124
• Monoisotopic Mass: 94.04186481
• SMILES: Oc1ccccc1
• Canonical SMILES: Oc1ccccc1
• InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H)oxy]benzene
• IUPAC Traditional name: [(^2H)oxy]benzene
• Synonyms: Phenol-4-d1; Phenol-d

Database IDs

• CAS Number: 1003-66-3
• MDL Number: MFCD01075468
• PubChem SID: 180683274
• PubChem CID: 12205409

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 182°C
• Density: 1.082

Safety Information

• Storage Warning: Air & Light Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN1671
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-34-48/20/21/22-68
• Safety Statements: 24/25-26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Hazard statements: H300-H310-H330-H314-H318-H341-H373
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A