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10042-71-4 molecular structure
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2-(naphthalen-2-yloxy)acetic acid sodium

ChemBase ID: 133785
Molecular Formular: C12H10NaO3
Molecular Mass: 225.19577
Monoisotopic Mass: 225.05276346
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)OCC(=O)O.[Na]
Canonical SMILES:
OC(=O)COc1ccc2c(c1)cccc2.[Na]
InChI:
InChI=1S/C12H10O3.Na/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;/h1-7H,8H2,(H,13,14);
InChIKey:
PEOAZOIGLAPKFU-UHFFFAOYSA-N

Cite this record

CBID:133785 http://www.chembase.cn/molecule-133785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-2-yloxy)acetic acid sodium
IUPAC Traditional name
NOXA sodium
Synonyms
2-Naphthoxyacetic acid sodium salt
2-萘氧基乙酸 钠盐
CAS Number
10042-71-4
EC Number
233-130-3
MDL Number
MFCD00069547
PubChem SID
24897655
162228062
PubChem CID
16219741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N3631 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9985783  H Acceptors
H Donor LogD (pH = 5.5) 0.7721878 
LogD (pH = 7.4) -0.8768503  Log P 2.2830346 
Molar Refractivity 55.056 cm3 Polarizability 22.700207 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white crystalline expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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