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2169-87-1 molecular structure
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naphthalene-2,3-dicarboxylic acid

ChemBase ID: 149185
Molecular Formular: C12H8O4
Molecular Mass: 216.18952
Monoisotopic Mass: 216.04225874
SMILES and InChIs

SMILES:
c1ccc2cc(c(cc2c1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1cc2ccccc2cc1C(=O)O
InChI:
InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey:
KHARCSTZAGNHOT-UHFFFAOYSA-N

Cite this record

CBID:149185 http://www.chembase.cn/molecule-149185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
naphthalene-2,3-dicarboxylic acid
IUPAC Traditional name
naphthalene-2,3-dicarboxylic acid
Synonyms
2,3-Naphthalenedicarboxylic acid
2,3-萘二羧酸
CAS Number
2169-87-1
EC Number
218-517-7
MDL Number
MFCD00004104
Beilstein Number
1967507
PubChem SID
162243353
24897358
PubChem CID
95073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8445141  H Acceptors
H Donor LogD (pH = 5.5) -0.6779686 
LogD (pH = 7.4) -3.2061863  Log P 2.2778883 
Molar Refractivity 57.0206 cm3 Polarizability 22.48602 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)
Melting Point
237-242 °C expand Show data source
238-240 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36/37/39 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
≥95% (T) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Linear Formula
C10H6(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N400 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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