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22047-88-7 molecular structure
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2-(benzyloxy)-2-phenylacetic acid

ChemBase ID: 295352
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C15H14O3/c16-15(17)14(13-9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,16,17)
InChIKey:
BGTPJDGURCMYML-UHFFFAOYSA-N

Cite this record

CBID:295352 http://www.chembase.cn/molecule-295352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-2-phenylacetic acid
IUPAC Traditional name
PHENYLACETICACID2benzyloxy
Synonyms
2-Benzyloxyphenylacetic acid
2-苄氧基苯乙酸
CAS Number
22047-88-7
EC Number
000-000-0
MDL Number
MFCD00016822
Beilstein Number
2653977
PubChem SID
180680883
PubChem CID
3365021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
A15237 external link Add to cart Please log in.
Data Source Data ID
PubChem 3365021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9348545  H Acceptors
H Donor LogD (pH = 5.5) 1.6913165 
LogD (pH = 7.4) 0.06819958  Log P 3.2634354 
Molar Refractivity 68.0676 cm3 Polarizability 26.636917 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-98°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
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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