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27326-43-8 molecular structure
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2-ethenylbenzoic acid

ChemBase ID: 296718
Molecular Formular: C9H8O2
Molecular Mass: 148.15862
Monoisotopic Mass: 148.0524295
SMILES and InChIs

SMILES:
C=Cc1ccccc1C(=O)O
Canonical SMILES:
C=Cc1ccccc1C(=O)O
InChI:
InChI=1S/C9H8O2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKey:
XUDBVJCTLZTSDC-UHFFFAOYSA-N

Cite this record

CBID:296718 http://www.chembase.cn/molecule-296718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethenylbenzoic acid
IUPAC Traditional name
2-ethenylbenzoic acid
Synonyms
2-Vinylbenzoic acid
2-乙烯基苯甲酸
CAS Number
27326-43-8
MDL Number
MFCD02066273
PubChem SID
180682249
PubChem CID
3015504

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 3015504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8066287  H Acceptors
H Donor LogD (pH = 5.5) 0.6717372 
LogD (pH = 7.4) -0.8917951  Log P 2.3675308 
Molar Refractivity 43.0005 cm3 Polarizability 16.16402 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94°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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