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17812-07-6 molecular structure
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(2E)-4-oxo-4-phenylbut-2-enoic acid

ChemBase ID: 53512
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)/C=C/C(=O)O
InChI:
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
InChIKey:
PLPDHGOODMBBGN-VOTSOKGWSA-N

Cite this record

CBID:53512 http://www.chembase.cn/molecule-53512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-4-oxo-4-phenylbut-2-enoic acid
4-oxo-4-phenylbut-2-enoic acid
IUPAC Traditional name
3-benzoylacrylic acid (trans)
4-oxo-4-phenylbut-2-enoic acid
Synonyms
4-Oxo-4-phenyl-2-butenoic acid
4-Oxo-4-phenyl-2-butenoic acid
trans-3-Benzoylacrylic acid
β-BENZOYL ACRYLIC ACID
(E)-4-oxo-4-phenylbut-2-enoic acid
3-Benzoylacrylic acid, predominantly trans
4-Oxo-4-phenylbut-2-enoic acid
3-Benzoylacrylic acid
4-氧代-4-苯基-2-丁烯酸
反式-3-苯甲酰丙烯酸
3-苯甲酰丙烯酸, 97%, 反式占主体成分
CAS Number
17812-07-6
583-06-2
EC Number
209-496-5
MDL Number
MFCD00014015
Beilstein Number
1817876
PubChem SID
24868705
162058275
PubChem CID
676116

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4558332  H Acceptors
H Donor LogD (pH = 5.5) -0.32076845 
LogD (pH = 7.4) -1.6747869  Log P 1.7133247 
Molar Refractivity 48.4241 cm3 Polarizability 18.025515 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-97°C expand Show data source
94-97 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
RTECS
EM9259050 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5COCH=CHCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05224674 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 452475 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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