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40204-26-0 molecular structure
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3-(benzyloxy)-3-oxopropanoic acid

ChemBase ID: 148820
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)CC(=O)O
Canonical SMILES:
O=C(CC(=O)O)OCc1ccccc1
InChI:
InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey:
CFLAHQSWDKNWPW-UHFFFAOYSA-N

Cite this record

CBID:148820 http://www.chembase.cn/molecule-148820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)-3-oxopropanoic acid
IUPAC Traditional name
3-(benzyloxy)-3-oxopropanoic acid
Synonyms
mono-Benzyl malonate
丙二酸单苯甲酯
CAS Number
40204-26-0
MDL Number
MFCD00138132
PubChem SID
162242994
24869724
PubChem CID
181659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
460656 external link Add to cart Please log in.
Data Source Data ID
PubChem 181659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0356903  H Acceptors
H Donor LogD (pH = 5.5) 0.06400261 
LogD (pH = 7.4) -1.5989922  Log P 1.5392499 
Molar Refractivity 48.3695 cm3 Polarizability 19.015377 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-51 °C(lit.) 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
Linear Formula
C6H5CH2O2CCH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460656 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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