1-ethynyl-4-nitrobenzene

• ChemBase ID: 144825
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: C#Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C#Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
• InChIKey: GAZZTEJDUGESGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-nitrobenzene
• IUPAC Traditional name: 1-ethynyl-4-nitrobenzene
• Synonyms: 1-Ethynyl-4-nitrobenzene; 1-Ethynyl-4-nitrobenzene; 1-Ethynyl-4-nitrobenzene; (4-Nitrophenyl)acetylene; (4-Nitrophenyl)ethyne; (p-Nitrophenyl)acetylene; 1-Nitro-4-ethynylbenzene; 4-Ethynyl-1-nitrobenzene; 4-Ethynylnitrobenzene; 4-Nitroethynylbenzene; NSC 71089; p-Ethynylnitrobenzene; p-Nitroethynylbenzene; 4-Nitrophenylacetylene; 1-乙炔基-4-硝基苯

Database IDs

• CAS Number: 937-31-5
• MDL Number: MFCD00024794
• PubChem SID: 24874071; 162239037
• PubChem CID: 136752

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: 14.770333 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ether
• Apperance: Light Yellow Solid
• Melting Point: 148-149°C; 148-150 °C(lit.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HC≡CC6H4NO2

DETAILS

Sigma Aldrich - 519294

Packaging
1, 5 g in glass bottle