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133005-88-6 molecular structure
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3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid

ChemBase ID: 301958
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)O)/C=C\c1cccc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc(c1)/C=C\c1cccc(c1)C(=O)O
InChI:
InChI=1S/C16H12O4/c17-15(18)13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b8-7-
InChIKey:
ATCSGDJWJHCRLV-FPLPWBNLSA-N

Cite this record

CBID:301958 http://www.chembase.cn/molecule-301958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid
IUPAC Traditional name
3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid
Synonyms
4,4'-cis-Stilbenedicarboxylic acid
顺式-二苯乙烯-4,4'-二羧酸
CAS Number
133005-88-6
EC Number
000-000-0
MDL Number
MFCD00013994
Beilstein Number
1978660

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7129765  H Acceptors
H Donor LogD (pH = 5.5) 0.6361752 
LogD (pH = 7.4) -2.673709  Log P 3.6282527 
Molar Refractivity 76.0252 cm3 Polarizability 28.157084 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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