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16323-43-6 molecular structure
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3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid

ChemBase ID: 139932
Molecular Formular: C12H10O4
Molecular Mass: 218.2054
Monoisotopic Mass: 218.0579088
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C/C(=O)O)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O
InChI:
InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)
InChIKey:
AAFXQFIGKBLKMC-UHFFFAOYSA-N

Cite this record

CBID:139932 http://www.chembase.cn/molecule-139932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid
(2E)-3-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenyl}prop-2-enoic acid
IUPAC Traditional name
3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid
(2E)-3-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenyl}prop-2-enoic acid
Synonyms
1,4-Phenylenediacrylic acid
1,4-Phenylenediacrylic acid
1,4-Benzenediacrylic acid
对苯二丙烯酸
1,4-苯二丙烯酸
CAS Number
16323-43-6
EC Number
240-399-0
MDL Number
MFCD00002698
Beilstein Number
2579464
PubChem SID
162234178
24898318
PubChem CID
759280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 759280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0766525  H Acceptors
H Donor LogD (pH = 5.5) 0.010650056 
LogD (pH = 7.4) -3.4936233  Log P 2.2989266 
Molar Refractivity 60.0618 cm3 Polarizability 22.078463 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H4(CH=CHCO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P23903 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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