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54771-60-7 molecular structure
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4-acetyl-2-methoxyphenyl acetate

ChemBase ID: 123375
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)C)cc1)OC)OC(=O)C
Canonical SMILES:
COc1cc(ccc1OC(=O)C)C(=O)C
InChI:
InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3
InChIKey:
GCVAEUQDYWOLCF-UHFFFAOYSA-N

Cite this record

CBID:123375 http://www.chembase.cn/molecule-123375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetyl-2-methoxyphenyl acetate
IUPAC Traditional name
4-acetyl-2-methoxyphenyl acetate
Synonyms
4-acetyl-2-methoxyphenyl acetate
1-(4-Acetoxy-3-methoxyphenyl)ethanone
4-Acetyl-2-methoxyphenyl acetate
4-乙酰基-2-甲氧苯基乙酸盐
1-(4-乙酰氧基-3-甲氧苯基)乙酮
CAS Number
54771-60-7
MDL Number
MFCD00017230
PubChem SID
24858639
162217728
PubChem CID
521535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.020739  H Acceptors
H Donor LogD (pH = 5.5) 0.98048306 
LogD (pH = 7.4) 0.98048306  Log P 0.98048306 
Molar Refractivity 54.0564 cm3 Polarizability 21.037924 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-57 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F 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
98% expand Show data source
Linear Formula
CH3CO2C6H3(COCH3)OCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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