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882-06-4 molecular structure
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(2E)-3-(4-nitrophenyl)prop-2-enoic acid

ChemBase ID: 45274
Molecular Formular: C9H7NO4
Molecular Mass: 193.15618
Monoisotopic Mass: 193.03750771
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(/C=C/C(=O)O)cc1)[O-]
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+
InChIKey:
XMMRNCHTDONGRJ-ZZXKWVIFSA-N

Cite this record

CBID:45274 http://www.chembase.cn/molecule-45274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-nitrophenyl)prop-2-enoic acid
3-(4-nitrophenyl)prop-2-enoic acid
IUPAC Traditional name
3-(4-nitrophenyl)prop-2-enoic acid
trans-P-nitrocinnamic acid
Synonyms
3-(4-Nitrophenyl)acrylic acid
3-(4-Nitrophenyl)acrylic acid
3-(4-Nitrophenyl)prop-2-enoic acid
4-Nitrocinnamic acid 98%
(E)-3-(4-nitrophenyl)acrylic acid
p-NITROCINNAMIC ACID
trans-3-(4-Nitrophenyl)acrylic acid
trans-4-Nitrocinnamic acid
3-(4-Nitrophenyl)-2-propenoic acid
4-Nitrocinnamic acid, predominantly trans
NSC 2067
NSC 638142
4-Nitrocinnamic Acid
3-(4-nitrophenyl)prop-2-enoic acid
反式-3-(4-硝基苯基)丙烯酸
3-(4-硝基苯基)-2-丙烯酸
4-硝基肉桂酸,主要为反式
反式-4-硝基肉桂酸
反-4-硝基肉桂酸
CAS Number
882-06-4
619-89-6
EC Number
212-924-3
210-617-9
MDL Number
MFCD00007381
Beilstein Number
1369659
2049190
PubChem SID
24897514
24886648
162050037
PubChem CID
737157

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5116603  H Acceptors
H Donor LogD (pH = 5.5) 0.09560876 
LogD (pH = 7.4) -1.2957999  Log P 2.0760705 
Molar Refractivity 49.3804 cm3 Polarizability 18.128496 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
~290 °C (dec.) expand Show data source
289 - 291°C expand Show data source
289 °C (dec.)(lit.) expand Show data source
290-296°C expand Show data source
ca 285°C expand Show data source
ca 290°C dec. expand Show data source
Hydrophobicity(logP)
1.982 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
GE0353000 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-68 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H341-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
O2NC6H4CH=CHCO2H expand Show data source
Empirical Formula (Hill Notation)
C9H7NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - N16428 external link
Packaging
25 g in poly bottle
MP Biomedicals - 05216423 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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