1-nitro-4-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 300964
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C#CCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C#CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2
• InChIKey: TXSHDUNPZCVHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-nitro-4-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-Nitro-4-(2-propynyloxy)benzene

Database IDs

• MDL Number: MFCD01142872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9836417
• LogD (pH = 7.4): 1.9836417
• Log P: 1.9836417
• Molar Refractivity: 47.4261 cm^3
• Polarizability: 17.322292 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%