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635-53-0 molecular structure
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2-(carboxymethoxy)benzoic acid

ChemBase ID: 89110
Molecular Formular: C9H8O5
Molecular Mass: 196.15682
Monoisotopic Mass: 196.03717336
SMILES and InChIs

SMILES:
OC(=O)c1c(cccc1)OCC(=O)O
Canonical SMILES:
OC(=O)COc1ccccc1C(=O)O
InChI:
InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey:
JLLXSRLEXBECPY-UHFFFAOYSA-N

Cite this record

CBID:89110 http://www.chembase.cn/molecule-89110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethoxy)benzoic acid
IUPAC Traditional name
2-(carboxymethoxy)benzoic acid
Synonyms
(2-Carboxyphenoxy)acetic acid
2-(2-Carboxyphenoxy)ethanoic acid
alpha,2-Dicarboxyanisole
2-(Carboxymethoxy)benzoic acid 98+%
2-Carboxyphenoxyacetic acid
2-(Carboxymethoxy)benzoic acid
2-(羧基甲氧基)苯甲酸
CAS Number
635-53-0
MDL Number
MFCD00021754
Beilstein Number
2109705
PubChem SID
162075994
PubChem CID
69461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9324534  H Acceptors
H Donor LogD (pH = 5.5) -2.8665621 
LogD (pH = 7.4) -5.5595965  Log P 0.95114076 
Molar Refractivity 45.862 cm3 Polarizability 17.670094 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-190°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DG4975370 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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