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55720-22-4 molecular structure
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1,2-dihydroacenaphthylene-5-carboxylic acid

ChemBase ID: 148776
Molecular Formular: C13H10O2
Molecular Mass: 198.2173
Monoisotopic Mass: 198.06807956
SMILES and InChIs

SMILES:
c1cc2c3c(ccc(c3c1)C(=O)O)CC2
Canonical SMILES:
OC(=O)c1ccc2c3c1cccc3CC2
InChI:
InChI=1S/C13H10O2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H,14,15)
InChIKey:
DXKAWGBIIVQFIE-UHFFFAOYSA-N

Cite this record

CBID:148776 http://www.chembase.cn/molecule-148776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihydroacenaphthylene-5-carboxylic acid
IUPAC Traditional name
1,2-dihydroacenaphthylene-5-carboxylic acid
Synonyms
5-Acenaphthenecarboxylic acid
1,2-dihydroacenaphthylene-5-carboxylic acid
5-苊甲酸
CAS Number
55720-22-4
MDL Number
MFCD00222369
PubChem SID
162242951
24874569
PubChem CID
97619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8044505  H Acceptors
H Donor LogD (pH = 5.5) 1.485525 
LogD (pH = 7.4) -0.07691079  Log P 3.1834223 
Molar Refractivity 58.0446 cm3 Polarizability 22.976122 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 223°C expand Show data source
220-223 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.513 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
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526665 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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