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38002-92-5 molecular structure
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2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde

ChemBase ID: 19058
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
O1c2c(CC1(C)C)cc(C=O)cc2
Canonical SMILES:
O=Cc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C11H12O2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13-11/h3-5,7H,6H2,1-2H3
InChIKey:
IUTPTZWADKNRNW-UHFFFAOYSA-N

Cite this record

CBID:19058 http://www.chembase.cn/molecule-19058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
IUPAC Traditional name
2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde
Synonyms
2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
2,2-Dimethyl-2,3-dihydro-benzofuran-5-carbaldehyde
CAS Number
38002-92-5
MDL Number
MFCD08445737
PubChem SID
160982365
PubChem CID
22344354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22344354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2651172  LogD (pH = 7.4) 2.2651172 
Log P 2.2651172  Molar Refractivity 51.4718 cm3
Polarizability 19.452862 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)
Hydrophobicity(logP)
2.952 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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