3-(4-nitrophenyl)prop-2-en-1-ol

• ChemBase ID: 145688
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1cc(ccc1/C=C/CO)[N+](=O)[O-]
• Canonical SMILES: OC/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2
• InChIKey: LGXXEDSIJZHDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)prop-2-en-1-ol; (2E)-3-(4-nitrophenyl)prop-2-en-1-ol
• IUPAC Traditional name: 3-(4-nitrophenyl)prop-2-en-1-ol; (2E)-3-(4-nitrophenyl)prop-2-en-1-ol
• Synonyms: 4-Nitrocinnamyl alcohol; 3-(4-Nitrophenyl)-2-propen-1-ol; 1-Hydroxy-3-(4-nitrophenyl)-2-propene; 3-(4-Nitrophenyl)-2-propenol; 3-(4-Nitrophenyl)prop-2-en-1-ol; 4-Nitrocinnamyl Alcohol; 4-硝基肉桂醇

Database IDs

• CAS Number: 1504-63-8
• MDL Number: MFCD00017045
• Beilstein Number: 1948238
• PubChem SID: 24862313; 162239891
• PubChem CID: 5462894

CALCULATED PROPERTIES

• Acid pKa: 15.622192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.755796
• LogD (pH = 7.4): 1.755796
• Log P: 1.755796
• Molar Refractivity: 49.513 cm^3
• Polarizability: 18.176273 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Cyrstalline Solid
• Melting Point: 126-128°C; 127-128 °C(lit.); 127-128°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4CH=CHCH2OH

DETAILS

Sigma Aldrich - 362468

Packaging
1 g in glass bottle

REFERENCES

• Lakshym, K.V., et al.: Org. Prop. and Proc. Int., 17 (4-5), 251 (1985)