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91-48-5 molecular structure
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2,3-diphenylprop-2-enoic acid

ChemBase ID: 111002
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
OC(=O)/C(=C/c1ccccc1)/c1ccccc1
Canonical SMILES:
OC(=O)/C(=C/c1ccccc1)/c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)
InChIKey:
BIDDLDNGQCUOJQ-UHFFFAOYSA-N

Cite this record

CBID:111002 http://www.chembase.cn/molecule-111002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-diphenylprop-2-enoic acid
(2E)-2,3-diphenylprop-2-enoic acid
IUPAC Traditional name
2,3-diphenylprop-2-enoic acid
α-phenylcinnamic acid
Synonyms
α-Phenylcinnamic acid
α-(Phenylmethylene)benzeneacetic acid
α-Phenyl-trans-cinnamic acid
Alpha-Phenylcinnamic acid
α-PHENYLCINNAMIC ACID
alpha-Phenylcinnamic acid
α-苯基肉桂酸
CAS Number
91-48-5
EC Number
202-069-4
MDL Number
MFCD00004252
Beilstein Number
1911342
Merck Index
147281
PubChem SID
162103039
PubChem CID
700620
Chemspider ID
610577
Wikipedia Title
Alpha-Phenylcinnamic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2405453  H Acceptors
H Donor LogD (pH = 5.5) 2.5237832 
LogD (pH = 7.4) 0.79871064  Log P 3.804174 
Molar Refractivity 67.512 cm3 Polarizability 25.871016 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)
Solubility
Slightly soluble in water expand Show data source
Apperance
White to light yellow powder expand Show data source
Melting Point
172–174 °C expand Show data source
172-174°C expand Show data source
Boiling Point
224–225 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Main Hazard
Irritant 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
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05217366 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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