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2196-99-8 molecular structure
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2-chloro-1-(4-methoxyphenyl)ethan-1-one

ChemBase ID: 31031
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OC)CCl
Canonical SMILES:
ClCC(=O)c1ccc(cc1)OC
InChI:
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey:
MCRINSAETDOKDE-UHFFFAOYSA-N

Cite this record

CBID:31031 http://www.chembase.cn/molecule-31031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(4-methoxyphenyl)ethanone
Synonyms
2-chloro-1-(4-methoxyphenyl)ethanone
2-Chloro-1-(4-methoxy-phenyl)-ethanone
4-(Chloroacetyl)anisole
4-Methoxyphenacyl chloride
4′-Methoxy-2-chloroacetophenone
2-Chloro-1-(4-methoxyphenyl)ethanone
2-氯-1-(4-甲氧苯基)乙酮
4-(氯乙酰基)苯甲醚
4-甲氧基苯酰甲基氯
4′-甲氧基-2-氯苯乙酮
CAS Number
2196-99-8
MDL Number
MFCD00216508
PubChem SID
160994338
PubChem CID
237806

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.550218  H Acceptors
H Donor LogD (pH = 5.5) 1.9105659 
LogD (pH = 7.4) 1.9105659  Log P 1.9105659 
Molar Refractivity 47.6772 cm3 Polarizability 18.41965 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
96-100 °C expand Show data source
99 - 101°C expand Show data source
Hydrophobicity(logP)
1.914 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H9ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716618 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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