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Molecule
ID:69876
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₆Cl₂O
Molecular Mass
189.03864
Exact Mass
187.97957017
Charge
0
InChI
InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
InChIKey
XMCRWEBERCXJCH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)C
Isomeric Smiles
C(=O)(C)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.5673485
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7389827
LogD (pH = 7.4)
2.7389827
Log P
2.7389827
Molar Refractivity
46.0704
Polarizability
17.860592
Polar Surface Area
17.07
Rotatable Bonds
1
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
Calculated Properties
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RDKit
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JChem
Data Source
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR11049
InterBioScreen
BB_SC-6991
Sigma Aldrich
178373
Chemik
CHB46001
Matrix Scientific
075387
Bide Pharmatech
BD66734
Alfa Aesar
A14428
Academic Data
PubChem
16693
Names and Identifiers
Synonyms
2',4'-Dichloroacetophenone
1-(2,4-dichlorophenyl)ethanone
2′,4′-二氯苯乙酮
2′,4′-Dichloroacetophenone
2',4'-二氯苯乙酮
2',4'-Dichloroacetophenone
IUPAC name
1-(2,4-dichlorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dichlorophenyl)ethanone
Registration numbers
CAS Number
2234-16-4
MDL Number
MFCD00000581
PubChem CID
16693
PubChem SID
162035601
24850737
Beilstein Number
637819
EC Number
218-780-8
Molecule Details
Sigma Aldrich
178373
Packaging
25, 100 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
PubChem CID
•
PubChem SID
•
Beilstein Number
•
EC Number
Properties
•
Safety Information
•
Product Information
•
Physical Property
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
是
Source
Storage Warning
IRRITANT
Source
Irritant
Source
26
-
39
-
61
Source
26
-
36/37
-
61
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
H302
-
H318
Source
H301
-
H315
-
H319
-
H335
-
H402
-
H412
Source
2
Source
Danger
Source
Harmful (Xn)
P280
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P302+P352
-
P405
-P501A
Source
22
-
41
-
52/53
Source
22
-
36/37/38
-
52/53
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
Product Information
95+%
Source
96%
Source
98%
Source
Cl2C6H3COCH3
Source
Physical Property
33-34°C
Source
33-34 °C(lit.)
Source
31-34°C
Source
n20/D 1.5635(lit.)
Source
1.5635
Source
140-150 °C/15 mmHg(lit.)
Source
245-247°C
Source
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Source
Harmful (X)
Source
Source
Flash Point
235.4 °F
Source
113 °C
Source
>110°C(230°F)
Source
Density
1.320
Source
Safety Statements
GHS Pictograms
GHS Hazard statements
German water hazard class
GHS Signal Word
European Hazard Symbols
GHS Precautionary statements
Risk Statements
Personal Protective Equipment
Purity
Linear Formula
Melting Point
Refractive Index
Boiling Point
Harmful (Xn)
