Home > Compound List > Compound details
5345-46-0 molecular structure
click picture or here to close

1,2-dihydroacenaphthylene-5-carbaldehyde

ChemBase ID: 71464
Molecular Formular: C13H10O
Molecular Mass: 182.2179
Monoisotopic Mass: 182.07316494
SMILES and InChIs

SMILES:
c12c3c(ccc1CCc2ccc3)C=O
Canonical SMILES:
O=Cc1ccc2c3c1cccc3CC2
InChI:
InChI=1S/C13H10O/c14-8-11-7-6-10-5-4-9-2-1-3-12(11)13(9)10/h1-3,6-8H,4-5H2
InChIKey:
VNEOTRCBGZQYJT-UHFFFAOYSA-N

Cite this record

CBID:71464 http://www.chembase.cn/molecule-71464.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihydroacenaphthylene-5-carbaldehyde
IUPAC Traditional name
1,2-dihydroacenaphthylene-5-carbaldehyde
Synonyms
1,2-Dihydroacenaphthylene-5-carbaldehyde
5-Acenaphthenecarboxaldehyde
5-苊醛
CAS Number
5345-46-0
MDL Number
MFCD00805838
PubChem SID
162037052
24874568
PubChem CID
220399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 220399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2383418  LogD (pH = 7.4) 3.2383418 
Log P 3.2383418  Molar Refractivity 57.3724 cm3
Polarizability 22.610483 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-106 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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 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
Empirical Formula (Hill Notation)
C13H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526657 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle