1-ethynyl-2-nitrobenzene

• ChemBase ID: 78229
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: [N+](=O)(c1c(cccc1)C#C)[O-]
• Canonical SMILES: C#Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H
• InChIKey: FWAGYANFBMIHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-nitrobenzene
• IUPAC Traditional name: 1-ethynyl-2-nitrobenzene
• Synonyms: 1-Ethynyl-2-nitrobenzene; 1-Ethynyl-2-nitrobenzene; 2-Nitrophenylacetylene; 1-ETHYNYL-2-NITROBENZENE; 1-乙炔基-2-硝基苯

Database IDs

• CAS Number: 16433-96-8
• MDL Number: MFCD01113917
• PubChem SID: 162043023; 24874081
• PubChem CID: 1493957

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: 14.773835 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HC≡CC6H4NO2