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2437-17-4 molecular structure
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6-hydroxynaphthalene-1-carboxylic acid

ChemBase ID: 68685
Molecular Formular: C11H8O3
Molecular Mass: 188.17942
Monoisotopic Mass: 188.04734412
SMILES and InChIs

SMILES:
c1(cccc2cc(ccc12)O)C(=O)O
Canonical SMILES:
Oc1ccc2c(c1)cccc2C(=O)O
InChI:
InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
InChIKey:
JCJUKCIXTRWAQY-UHFFFAOYSA-N

Cite this record

CBID:68685 http://www.chembase.cn/molecule-68685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxynaphthalene-1-carboxylic acid
IUPAC Traditional name
6-hydroxynaphthalene-1-carboxylic acid
Synonyms
6-Hydroxy-1-naphthoic acid
CAS Number
2437-17-4
MDL Number
MFCD00209983
PubChem SID
162034415
PubChem CID
5463800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5463800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.657133  H Acceptors
H Donor LogD (pH = 5.5) 0.47650528 
LogD (pH = 7.4) -1.0072842  Log P 2.3167403 
Molar Refractivity 51.7453 cm3 Polarizability 20.760689 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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