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313222-85-4 molecular structure
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sodium 2-phenoxyacetate

ChemBase ID: 103446
Molecular Formular: C8H7NaO3
Molecular Mass: 174.12915
Monoisotopic Mass: 174.02928837
SMILES and InChIs

SMILES:
[Na+].[O-]C(=O)COc1ccccc1
Canonical SMILES:
[O-]C(=O)COc1ccccc1.[Na+]
InChI:
InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKey:
WPTJBFNYRRZIDZ-UHFFFAOYSA-M

Cite this record

CBID:103446 http://www.chembase.cn/molecule-103446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-phenoxyacetate
IUPAC Traditional name
sodium phenoxyacetate
potassium phenoxyacetate
Synonyms
Phenoxyacetic acid sodium salt
PHENOXYACETIC ACID
Sodium 2-phenoxyacetate
苯氧乙酸 钠盐
CAS Number
313222-85-4
3598-16-1
EC Number
222-746-8
MDL Number
MFCD00064234
PubChem SID
162090684
24898804
PubChem CID
23687423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23687423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -0.5079351 
LogD (pH = 7.4) -2.0130336  Log P 1.2935579 
Molar Refractivity 49.4429 cm3 Polarizability 15.109429 Å3
Polar Surface Area 49.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.6972196 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AJ2400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151820 external link
Sodium Salt
Hemihydrate
Purity: 98+%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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