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118888-62-3 molecular structure
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2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate

ChemBase ID: 15501
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
C(=O)(C=O)c1cc(ccc1)OC.O
Canonical SMILES:
O=CC(=O)c1cccc(c1)OC.O
InChI:
InChI=1S/C9H8O3.H2O/c1-12-8-4-2-3-7(5-8)9(11)6-10;/h2-6H,1H3;1H2
InChIKey:
LDMLATLMTDGBHP-UHFFFAOYSA-N

Cite this record

CBID:15501 http://www.chembase.cn/molecule-15501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate
Synonyms
3-Methoxyphenylglyoxal hydrate
2-(3-Methoxyphenyl)-2-oxoacetaldehyde hydrate
3-Methoxyphenylglyoxal hydrate
3-Methoxyphenylglyoxal hydrate 95%
3-甲氧基苯基乙二醛 水合物
CAS Number
118888-62-3
1172965-47-7
32025-65-3
MDL Number
MFCD05664093
MFCD06800953
Beilstein Number
1935225
PubChem SID
160978808
PubChem CID
21155397

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.17575  H Acceptors
H Donor LogD (pH = 5.5) 1.4628928 
LogD (pH = 7.4) 1.4628927  Log P 1.4628928 
Molar Refractivity 43.7803 cm3 Polarizability 16.663961 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
94-98°C expand Show data source
Boiling Point
95-98°C/0.05mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
97%, dry wt. basis expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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