1-ethynyl-3-nitrobenzene

• ChemBase ID: 68013
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: C(#C)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: C#Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
• InChIKey: JOUOQPWPDONKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-nitrobenzene
• IUPAC Traditional name: 1-ethynyl-3-nitrobenzene
• Synonyms: 3-Nitrophenylacetylene; 1-ethynyl-3-nitrobenzene

Database IDs

• CAS Number: 3034-94-4
• MDL Number: MFCD02181150
• PubChem SID: 162033745
• PubChem CID: 76432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0640652
• LogD (pH = 7.4): 2.0640652
• Log P: 2.0640652
• Molar Refractivity: 37.5508 cm^3
• Polarizability: 14.770607 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%