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37612-52-5 molecular structure
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1-(3-chloro-4-methoxyphenyl)ethan-1-one

ChemBase ID: 13655
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)C)Cl)OC
Canonical SMILES:
COc1ccc(cc1Cl)C(=O)C
InChI:
InChI=1S/C9H9ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey:
QILWOKAXHOAFOF-UHFFFAOYSA-N

Cite this record

CBID:13655 http://www.chembase.cn/molecule-13655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chloro-4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3-chloro-4-methoxyphenyl)ethanone
Synonyms
1-(3-Chloro-4-methoxyphenyl)ethanone
3'-Chloro-4'-methoxyacetophenone
3-Chloro-4-methoxyacetophenone
3′-Chloro-4′-methoxyacetophenone
1-(3-chloro-4-methoxyphenyl)ethan-1-one
3'-氯-4'-甲氧基苯乙酮
3′-氯-4′-甲氧基苯乙酮
CAS Number
37612-52-5
MDL Number
MFCD04973413
PubChem SID
160976962
24883611
PubChem CID
520857

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.150652  H Acceptors
H Donor LogD (pH = 5.5) 1.9772668 
LogD (pH = 7.4) 1.9772668  Log P 1.9772668 
Molar Refractivity 47.7288 cm3 Polarizability 18.485813 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
73 - 75°C expand Show data source
74-76°C expand Show data source
74-76°C expand Show data source
74-78 °C(lit.) expand Show data source
75-76°C expand Show data source
Hydrophobicity(logP)
2.256 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
CH3OC6H3(Cl)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 648809 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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