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6547-53-1 molecular structure
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2-(4-phenylphenyl)acetic acid; formaldehyde

ChemBase ID: 297671
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
C=O.c1ccc(cc1)c1ccc(cc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)c1ccccc1.C=O
InChI:
InChI=1S/C14H12O2.CH2O/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2/h1-9H,10H2,(H,15,16);1H2
InChIKey:
PFZJXBPMJYOOOC-UHFFFAOYSA-N

Cite this record

CBID:297671 http://www.chembase.cn/molecule-297671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-phenylphenyl)acetic acid; formaldehyde
IUPAC Traditional name
felbinac; formaldehyde
Synonyms
4-Benzyloxyphenylacetic acid
4-苄氧基苯乙酸
CAS Number
6547-53-1
EC Number
229-463-9
MDL Number
MFCD00017540
PubChem SID
180683202
PubChem CID
73995220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.713691  H Acceptors
H Donor LogD (pH = 5.5) 2.406904 
LogD (pH = 7.4) 0.62925225  Log P 3.2582195 
Molar Refractivity 62.5018 cm3 Polarizability 25.513988 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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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