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6547-53-1 molecular structure
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2-[4-(benzyloxy)phenyl]acetic acid

ChemBase ID: 9925
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1ccc(cc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
InChIKey:
XJHGAJLIKDAOPE-UHFFFAOYSA-N

Cite this record

CBID:9925 http://www.chembase.cn/molecule-9925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(benzyloxy)phenyl]acetic acid
IUPAC Traditional name
[4-(benzyloxy)phenyl]acetic acid
Synonyms
4-Benzyloxyphenylacetic acid
4-(Benzyloxy)phenylacetic acid 98%
(4-Benzyloxy)phenylacetic acid
4-苄氧基苯乙酸
CAS Number
6547-53-1
EC Number
229-463-9
MDL Number
MFCD00017540
PubChem SID
24879456
160973232
PubChem CID
81033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.930511  H Acceptors
H Donor LogD (pH = 5.5) 1.6014951 
LogD (pH = 7.4) -0.019765086  Log P 3.177796 
Molar Refractivity 68.4414 cm3 Polarizability 26.623795 Å3
Polar Surface Area 46.53 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-123 °C(lit.) expand Show data source
119-124°C expand Show data source
123-124°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5CH2OC6H4CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555398 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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