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Molecule
ID:7613
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₄ClF₃O
Molecular Mass
196.5542696
Exact Mass
195.99027709
Charge
0
InChI
InChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKey
ZLFPIEUWXNRPNM-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
c1(ccc(c(c1)C(F)(F)F)Cl)O
Calculated Properties
JChem
Acid pKa
8.635532
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.151258
LogD (pH = 7.4)
3.1271913
Log P
3.1515737
Molar Refractivity
38.8174
Polarizability
14.215807
Polar Surface Area
20.23
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
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Molecular Spectra
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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
PC1930L
Matrix Scientific
002702
Alfa Aesar
B20580
Academic Data
PubChem
80520
Names and Identifiers
Synonyms
2-Chloro-5-hydroxybenzotrifluoride
4-Chloro-3-(trifluoromethyl)phenol
2-Chloro-5-hydroxybenzotrifluoride 98%
4-氯-3-三氟甲基苯酚
4-Chloro-3-(trifluoromethyl)phenol
2-Chloro-5-hydroxybenzotrifluoride
IUPAC name
4-chloro-3-(trifluoromethyl)phenol
IUPAC Traditional name
4-chloro-3-(trifluoromethyl)phenol
Registration numbers
Beilstein Number
2261083
CAS Number
6294-93-5
MDL Number
MFCD00042525
PubChem SID
160970920
PubChem CID
80520
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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Beilstein Number
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CAS Number
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MDL Number
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PubChem SID
•
PubChem CID
Properties
Safety Information
MSDS Link
Download link
Source
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT
Source
Corrosive/Store under Argon
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
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
8
Source
H314
-
H318
-
H302
-
H312
Source
21/22
-
34
Source
26
-
36/37/39
-
45
Source
III
Source
Corrosive (C)
SK6040000
Source
UN3261
Source
P280
-
P305+P351+P338
-
P309
-
P310
Source
Product Information
98%
Source
97%
Source
Physical Property
42-46°C
Source
42-46°C
Source
120-122°C/27mm
Source
120-122°C/27mm
Source
Source
Source
Harmful (X)
Source
Hazard Class
GHS Hazard statements
Risk Statements
Safety Statements
Packing Group
European Hazard Symbols
RTECS
UN Number
GHS Precautionary statements
Purity
Melting Point
Boiling Point
Corrosive (C)
Harmful (X)