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55745-70-5 molecular structure
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2,3-dihydro-1-benzofuran-5-carbaldehyde

ChemBase ID: 10499
Molecular Formular: C9H8O2
Molecular Mass: 148.15862
Monoisotopic Mass: 148.0524295
SMILES and InChIs

SMILES:
c12c(OCC2)ccc(c1)C=O
Canonical SMILES:
O=Cc1ccc2c(c1)CCO2
InChI:
InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
InChIKey:
WEBVDBDZSOJGPB-UHFFFAOYSA-N

Cite this record

CBID:10499 http://www.chembase.cn/molecule-10499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1-benzofuran-5-carbaldehyde
IUPAC Traditional name
2,3-dihydro-1-benzofuran-5-carbaldehyde
Synonyms
2,3-dihydrobenzo[b]furan-5-carbaldehyde
2,3-Dihydro-5-formylbenzo[b]furan
2,3-Dihydro-1-benzofuran-5-carbaldehyde
2,3-Dihydrobenzo[b]furan-5-carboxaldehyde
2,3-Dihydrobenzo[b]furan-5-carboxaldehyde
2,3-Dihydro-1-benzofuran-5-carbaldehyde
2,3-Dihydrobenzofuran-5-carboxaldehyde
2,3-Dihydrobenzofuran-5-carbaldehyde
5-Formyl-2,3-dihydrobenzo[b]furan
5-Formyl-2,3-dihydrobenzofuran
5-Formylcoumaran
2,3-Dihydrobenzofuran-5-carboxaldehyde
2,3-二氢苯并呋喃-5-甲醛
CAS Number
55745-70-5
EC Number
259-788-1
MDL Number
MFCD00068058
PubChem SID
160973806
24882468
PubChem CID
735901

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5679654  LogD (pH = 7.4) 1.5679654 
Log P 1.5679654  Molar Refractivity 42.4148 cm3
Polarizability 15.772028 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Boiling Point
84°C/0.1mm expand Show data source
88-89 °C/0.1 mmHg(lit.) expand Show data source
88-89°C/0.1mm expand Show data source
88-89°C/0.1mm expand Show data source
93-96°C/0.2-0.3 Torr expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.177 expand Show data source
1.177 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6000 expand Show data source
n20/D 1.6000(lit.) expand Show data source
Hydrophobicity(logP)
1.914 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-42/43 expand Show data source
43 expand Show data source
Safety Statements
23-24-26-37-45-60 expand Show data source
37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H334-H317-H335 expand Show data source
H334 expand Show data source
GHS Precautionary statements
P261-P342 + P311 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 631957 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - D448490 external link
Hair dye composition.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lanter, J., et al.: J. Med. Chem., 47, 656 (2004)
  • • Shen, Y., et al.: Chem. Pharm. Bull, 53, 32 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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