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108593-47-1 molecular structure
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methyl 3-ethoxybenzoate

ChemBase ID: 301981
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
CCOc1cccc(c1)C(=O)OC
Canonical SMILES:
CCOc1cccc(c1)C(=O)OC
InChI:
InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7-9)10(11)12-2/h4-7H,3H2,1-2H3
InChIKey:
IFLQNIVRGRISMD-UHFFFAOYSA-N

Cite this record

CBID:301981 http://www.chembase.cn/molecule-301981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-ethoxybenzoate
IUPAC Traditional name
methyl 3-ethoxybenzoate
Synonyms
3-Ethoxybenzoic acid methyl ester
Methyl 3-ethoxybenzoate
3-乙氧基苯甲酸甲酯
CAS Number
108593-47-1
MDL Number
MFCD00017263
Beilstein Number
3089953

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1758595  LogD (pH = 7.4) 2.1758595 
Log P 2.1758595  Molar Refractivity 49.2951 cm3
Polarizability 19.110146 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100°C/2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Refractive Index
1.5200 expand Show data source
TSCA Listed
expand Show data source
Purity
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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