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501-89-3 molecular structure
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4-(carboxymethyl)benzoic acid

ChemBase ID: 69540
Molecular Formular: C9H8O4
Molecular Mass: 180.15742
Monoisotopic Mass: 180.04225874
SMILES and InChIs

SMILES:
C(=O)(Cc1ccc(cc1)C(=O)O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey:
DMEDOWYXHVUPMO-UHFFFAOYSA-N

Cite this record

CBID:69540 http://www.chembase.cn/molecule-69540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(carboxymethyl)benzoic acid
IUPAC Traditional name
benzeneacetic acid, 4-carboxy-
Synonyms
4-(carboxymethyl)benzoic acid
4-Carboxyphenylacetic acid
CAS Number
501-89-3
MDL Number
MFCD01074834
PubChem SID
162035266
PubChem CID
220005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4750547  H Acceptors
H Donor LogD (pH = 5.5) -2.0671654 
LogD (pH = 7.4) -5.1914077  Log P 1.268577 
Molar Refractivity 44.6218 cm3 Polarizability 16.924316 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.348 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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