3-(4-nitrophenyl)prop-2-enal

• ChemBase ID: 107702
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [O-][N+](=O)c1ccc(/C=C/C=O)cc1
• Canonical SMILES: O=C/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H
• InChIKey: ALGQVMMYDWQDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)prop-2-enal; (2E)-3-(4-nitrophenyl)prop-2-enal
• IUPAC Traditional name: 3-(4-nitrophenyl)prop-2-enal; 4-nitrocinnamaldehyde
• Synonyms: p-NITROCINNAMALDEHYDE; 4-Nitrocinnamaldehyde, predominantly trans; trans-3-(4-Nitrophenyl)-2-propenal; trans-4-Nitrocinnamaldehyde; 4-硝基肉桂醛, 主要为反式; 4-硝基肉桂醛，主要为反式; 反式-3-(4-硝基苯基)-2-丙烯醛; 反式-4-硝基肉桂醛

Database IDs

• CAS Number: 49678-08-2; 1734-79-8
• EC Number: 217-076-8
• MDL Number: MFCD00007379
• Beilstein Number: 1565424
• PubChem SID: 162094072; 24856988; 24886646
• PubChem CID: 5354135

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: 17.63398 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 139-142 °C; 140-143 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GD6650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: technical
• Linear Formula: O2NC6H4CH=CHCHO
• Empirical Formula (Hill Notation): C9H7NO3

DETAILS

MP Biomedicals - 05204656

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281670

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 74115

Packaging
5 g in glass bottle