Home > Compound List > Compound details
66894-06-2 molecular structure
click picture or here to close

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

ChemBase ID: 85698
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

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

Cite this record

CBID:85698 http://www.chembase.cn/molecule-85698.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-nitrophenyl)prop-2-enal
(2E)-3-(2-nitrophenyl)prop-2-enal
IUPAC Traditional name
3-(2-nitrophenyl)prop-2-enal
2-nitrocinnamaldehyde
Synonyms
3-(2-Nitrophenyl)prop-2-enal
3-(2-Nitrophenyl)acrylaldehyde
2-Nitrocinnamaldehyde
trans-3-(2-Nitrophenyl)-2-propenal
trans-2-Nitrocinnamaldehyde
3-(2-Nitrophenyl)acrylaldehyde
2-Nitrocinnamaldehyde, predominantly trans
o-NITROCINNAMALDEHYDE
反式-3-(2-硝基苯基)-2-丙烯醛
2-硝基肉桂醛, 主要为反式
反式-2-硝基肉桂醛
CAS Number
66894-06-2
1466-88-2
EC Number
215-988-0
MDL Number
MFCD00007188
Beilstein Number
908376
1073058
PubChem SID
162072814
24897505
24886645
PubChem CID
5367122
CHEMBL
53723
Chemspider ID
4518729
Wikipedia Title
2-Nitrocinnamaldehyde

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9174542  LogD (pH = 7.4) 1.9174542 
Log P 1.9174542  Molar Refractivity 48.455 cm3
Polarizability 17.63678 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Slightly soluble in water expand Show data source
Apperance
Pale yellow crystalline powder expand Show data source
Melting Point
124–126 °C expand Show data source
125-129°C expand Show data source
125-129°C expand Show data source
127-129 °C expand Show data source
127-129 °C(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
S24 S25 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4CH=CHCHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216421 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N16207 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle