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5462-82-8 molecular structure
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phenanthrene-4,5-dicarboxylic acid

ChemBase ID: 298983
Molecular Formular: C16H10O4
Molecular Mass: 266.2482
Monoisotopic Mass: 266.0579088
SMILES and InChIs

SMILES:
c1cc2ccc3cccc(c3c2c(c1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1c1c(cc2)cccc1C(=O)O
InChI:
InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)
InChIKey:
RAGXPRCIICFJIK-UHFFFAOYSA-N

Cite this record

CBID:298983 http://www.chembase.cn/molecule-298983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenanthrene-4,5-dicarboxylic acid
IUPAC Traditional name
phenanthrene-4,5-dicarboxylic acid
Synonyms
Phenanthrene-4,5-dicarboxylic acid
菲-4,5-二羧酸
CAS Number
5462-82-8
MDL Number
MFCD11110581
PubChem SID
180684514
PubChem CID
95075

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 95075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2437851  H Acceptors
H Donor LogD (pH = 5.5) -0.61694145 
LogD (pH = 7.4) -3.4485583  Log P 3.2673652 
Molar Refractivity 73.4708 cm3 Polarizability 30.00847 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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