(2E)-3-(2-nitrophenyl)prop-2-enal

• ChemBase ID: 85698
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1ccccc1/C=C/C=O)[O-]
• Canonical SMILES: O=C/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H
• InChIKey: VMSMELHEXDVEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-nitrophenyl)prop-2-enal; 3-(2-nitrophenyl)prop-2-enal
• IUPAC Traditional name: 2-nitrocinnamaldehyde; 3-(2-nitrophenyl)prop-2-enal
• Synonyms: trans-3-(2-Nitrophenyl)-2-propenal; trans-2-Nitrocinnamaldehyde; 2-Nitrocinnamaldehyde, predominantly trans; 3-(2-Nitrophenyl)acrylaldehyde; 3-(2-Nitrophenyl)prop-2-enal; 3-(2-Nitrophenyl)acrylaldehyde; 2-Nitrocinnamaldehyde; o-NITROCINNAMALDEHYDE; 反式-3-(2-硝基苯基)-2-丙烯醛; 反式-2-硝基肉桂醛; 2-硝基肉桂醛, 主要为反式

Database IDs

• CAS Number: 66894-06-2; 1466-88-2
• EC Number: 215-988-0
• MDL Number: MFCD00007188
• Beilstein Number: 908376; 1073058
• PubChem SID: 24897505; 162072814; 24886645
• PubChem CID: 5367122
• CHEMBL: 53723
• Chemspider ID: 4518729
• Wikipedia Title: 2-Nitrocinnamaldehyde

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9174542
• LogD (pH = 7.4): 1.9174542
• Log P: 1.9174542
• Molar Refractivity: 48.455 cm^3
• Polarizability: 17.63678 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: Pale yellow crystalline powder
• Melting Point: 124–126 °C; 125-129°C; 125-129°C; 127-129 °C; 127-129 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38-43
• Safety Statements: 26-36/37; 26-37; S24 S25
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: O2NC6H4CH=CHCHO

DETAILS

MP Biomedicals - 05216421

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N16207

Packaging
5 g in glass bottle