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5111-70-6 molecular structure
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5-methoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 68048
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
C1(=O)CCc2cc(ccc12)OC
Canonical SMILES:
COc1ccc2c(c1)CCC2=O
InChI:
InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3
InChIKey:
QOPRWBRNMPANKN-UHFFFAOYSA-N

Cite this record

CBID:68048 http://www.chembase.cn/molecule-68048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
5-methoxy-2,3-dihydroinden-1-one
Synonyms
5-Methoxy-1-indanone
5-Methoxy-1-indanone
5-Methoxyindan-1-one 98%
5-甲氧基-1-茚酮
CAS Number
5111-70-6
EC Number
225-838-6
MDL Number
MFCD00003789
Beilstein Number
1282137
PubChem SID
24883722
162033780
24851061
PubChem CID
78787

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.253017  H Acceptors
H Donor LogD (pH = 5.5) 1.6788847 
LogD (pH = 7.4) 1.6788847  Log P 1.6788847 
Molar Refractivity 46.1889 cm3 Polarizability 17.68714 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
107-109 °C expand Show data source
107-109 °C(lit.) expand Show data source
107-111°C expand Show data source
108-110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H10O2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 183539 external link
Packaging
1, 5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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