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Molecule
ID:13655
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
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
Canonic Smiles
COc1ccc(cc1Cl)C(=O)C
Isomeric Smiles
c1c(c(cc(c1)C(=O)C)Cl)OC
Calculated Properties
JChem
Acid pKa
16.150652
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9772668
LogD (pH = 7.4)
1.9772668
Log P
1.9772668
Molar Refractivity
47.7288
Polarizability
18.485813
Polar Surface Area
26.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
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RDKit
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IUPAC name
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IUPAC Traditional name
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MDL Number
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PubChem CID
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Physical Property
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Molecular Spectra
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Sigma Aldrich
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR13128
Matrix Scientific
011091
Sigma Aldrich
648809
Enamine
EN300-49345
Alfa Aesar
H25826
Academic Data
PubChem
520857
Names and Identifiers
IUPAC name
1-(3-chloro-4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3-chloro-4-methoxyphenyl)ethanone
Synonyms
3-Chloro-4-methoxyacetophenone
3′-氯-4′-甲氧基苯乙酮
3′-Chloro-4′-methoxyacetophenone
3'-氯-4'-甲氧基苯乙酮
1-(3-Chloro-4-methoxyphenyl)ethanone
3'-Chloro-4'-methoxyacetophenone
1-(3-chloro-4-methoxyphenyl)ethan-1-one
Registration numbers
MDL Number
MFCD04973413
CAS Number
37612-52-5
PubChem SID
24883611
160976962
PubChem CID
520857
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280G-
P305+P351+P338
Source
GHS Signal Word
Warning
Source
European Hazard Symbols
Irritant (Xi)
Source
Risk Statements
22
-
36/37/38
Source
36/37/38
Source
German water hazard class
3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
H315
-
H319
-
H335
Source
Safety Statements
26
-
36
Source
26
-
37
Source
Product Information
Purity
97%
Source
99%
Source
95%
Source
96%
Source
Linear Formula
CH3OC6H3(Cl)COCH3
Source
Physical Property
Melting Point
75-76°C
Source
74-76°C
Source
74-78 °C(lit.)
Source
73 - 75°C
Source
74-76°C
Source
Hydrophobicity(logP)
2.256
Source
Molecule Details
Sigma Aldrich
648809
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Irritant (Xi)