[(1E)-2-nitroprop-1-en-1-yl]benzene

• ChemBase ID: 128921
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [O-][N+](=O)/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: WGSVFWFSJDAYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-2-nitroprop-1-en-1-yl]benzene; (2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: phenyl-2-nitropropene; β-methyl B-nitrostyrene
• Synonyms: trans-β-Methyl-β-nitrostyrene; P2NP; β-methyl-β-nitropropenP; (2-Nitro-1-propenyl)benzene; Phenyl-2-nitropropene; (2-Nitroprop-1-en-1-yl)benzene; 1-苯基-2-硝基丙烯

Database IDs

• CAS Number: 705-60-2
• MDL Number: MFCD00014720
• PubChem SID: 162223223; 24866587
• PubChem CID: 1549520
• Chemspider ID: 1266396
• Wikipedia Title: Phenyl-2-nitropropene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2089875
• LogD (pH = 7.4): 2.2089875
• Log P: 2.2089875
• Molar Refractivity: 46.8632 cm^3
• Polarizability: 17.579624 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 63-65 °C(lit.); 64-66 °C

Safety Information

• RTECS: DA6495000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R22, R36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5CH=C(CH3)NO2

DETAILS

Sigma Aldrich - 424749

Packaging
5 g in glass bottle