1-ethynyl-2-methoxy-4-nitrobenzene

• ChemBase ID: 42967
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1cc(c(C#C)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1C#C)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c1-3-7-4-5-8(10(11)12)6-9(7)13-2/h1,4-6H,2H3
• InChIKey: IYZORHPOENKIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-ethynyl-2-methoxy-4-nitrobenzene
• Synonyms: 1-Ethynyl-2-methoxy-4-nitrobenzene

Database IDs

• MDL Number: MFCD11840985
• PubChem SID: 162047730
• PubChem CID: 40148040

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.906394
• LogD (pH = 7.4): 1.906394
• Log P: 1.906394
• Molar Refractivity: 45.0182 cm^3
• Polarizability: 17.315516 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%