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100-31-2 molecular structure
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4-[2-(4-carboxyphenyl)ethenyl]benzoic acid

ChemBase ID: 295222
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
c1cc(ccc1/C=C/c1ccc(cc1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)
InChIKey:
SBBQDUFLZGOASY-UHFFFAOYSA-N

Cite this record

CBID:295222 http://www.chembase.cn/molecule-295222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid
IUPAC Traditional name
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid
Synonyms
4,4'-Stilbenedicarboxylic acid
4,4'-二苯乙烯二甲酸
CAS Number
100-31-2
EC Number
202-838-4
MDL Number
MFCD00013994
PubChem SID
180680753
PubChem CID
5374688

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5374688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.821613  H Acceptors
H Donor LogD (pH = 5.5) 0.84396154 
LogD (pH = 7.4) -2.540874  Log P 3.6282527 
Molar Refractivity 76.0252 cm3 Polarizability 28.157557 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 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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