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13336-31-7 molecular structure
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4-methoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 88164
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
O=C1c2cccc(c2CC1)OC
Canonical SMILES:
COc1cccc2c1CCC2=O
InChI:
InChI=1S/C10H10O2/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4H,5-6H2,1H3
InChIKey:
BTYSYELHQDGJAB-UHFFFAOYSA-N

Cite this record

CBID:88164 http://www.chembase.cn/molecule-88164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
4-methoxy-2,3-dihydroinden-1-one
Synonyms
4-Methoxy-1-indanone
2,3-Dihydro-4-methoxy-1H-inden-1-one
4-Methoxyindan-1-one
4-methoxy-2,3-dihydro-1H-inden-1-one
4-甲氧基-1-茚酮
CAS Number
13336-31-7
MDL Number
MFCD00077816
PubChem SID
162075193
24864462
PubChem CID
4547491

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.6831875  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 17.687881 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
105 - 107°C expand Show data source
105-107 °C (dec.)(lit.) expand Show data source
105-107°C(dec.)°C expand Show data source
Boiling Point
115-120 °C/0.5 mmHg(lit.) expand Show data source
115-120°C°C/0.5mm expand Show data source
Hydrophobicity(logP)
1.936 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 392529 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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