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3480-87-3 molecular structure
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3-hydroxy-3-phenylpropanoic acid

ChemBase ID: 69663
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)(CC(c1ccccc1)O)O
Canonical SMILES:
OC(c1ccccc1)CC(=O)O
InChI:
InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChIKey:
AYOLELPCNDVZKZ-UHFFFAOYSA-N

Cite this record

CBID:69663 http://www.chembase.cn/molecule-69663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-3-phenylpropanoic acid
IUPAC Traditional name
3-hydroxy-3-phenylpropanoic acid
Synonyms
3-Hydroxy-3-phenylpropanoic acid
CAS Number
3480-87-3
MDL Number
MFCD00137907
PubChem SID
162035389
PubChem CID
92959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3704977  H Acceptors
H Donor LogD (pH = 5.5) -0.17820908 
LogD (pH = 7.4) -1.9299093  Log P 0.9806592 
Molar Refractivity 43.3281 cm3 Polarizability 16.99465 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.623 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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