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555-68-0 molecular structure
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3-(3-nitrophenyl)prop-2-enoic acid

ChemBase ID: 57142
Molecular Formular: C9H7NO4
Molecular Mass: 193.15618
Monoisotopic Mass: 193.03750771
SMILES and InChIs

SMILES:
c1ccc(cc1/C=C/C(=O)O)[N+](=O)[O-]
Canonical SMILES:
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
InChIKey:
WWXMVRYHLZMQIG-SNAWJCMRSA-N

Cite this record

CBID:57142 http://www.chembase.cn/molecule-57142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-nitrophenyl)prop-2-enoic acid
(2E)-3-(3-nitrophenyl)prop-2-enoic acid
IUPAC Traditional name
3-(3-nitrophenyl)prop-2-enoic acid
m-nitrocinnamic acid
Synonyms
3-Nitrocinnamic acid
3-Nitrocinnamic acid 98%
(2E)-3-(3-Nitrophenyl)acrylic acid
trans-3-(3-Nitrophenyl)acrylic acid
trans-3-Nitrocinnamic acid
3-Nitrocinnamic acid
3-[3-Nitrophenyl]-2-propenoic acid
m-NITROCINNAMIC ACID
3-(3-nitrophenyl)acrylic acid
3-(3-nitrophenyl)prop-2-enoic acid
3-Nitrocinnamic acid, predominantly trans
反式-3-(3-硝基苯基)丙烯酸
反式-3-硝基肉桂酸
3-硝基肉桂酸,主要为反式
CAS Number
555-68-0
EC Number
209-104-2
MDL Number
MFCD00007277
Beilstein Number
2211201
1872713
Merck Index
146595
PubChem SID
24847948
162061905
24886647
PubChem CID
687126

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3090637  H Acceptors
H Donor LogD (pH = 5.5) -0.098179765 
LogD (pH = 7.4) -1.3480949  Log P 2.0760705 
Molar Refractivity 49.3804 cm3 Polarizability 18.12846 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)
Melting Point
200-202 °C(lit.) expand Show data source
200-205 °C expand Show data source
202 - 204°C expand Show data source
202-204°C expand Show data source
202-206°C expand Show data source
Hydrophobicity(logP)
1.982 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
GE0352000 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
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Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-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
≥95.0% (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
Download expand Show data source
Linear Formula
O2NC6H4CH=CHCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155877 external link
(3-Nitrocinnamic acid; 3-[3-Nitrophenyl]-2-propenoic acid)
MP Biomedicals - 05207416 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 130192 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Selective reduction of the olefinic double bond in the presence of the nitro group has been achieved in high yield with diimide, generated from Hydroxylamine-O-sulfonic acid, A12560 and hydroxylamine sulfate: J. Med. Chem., 38, 636 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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