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Molecule
ID:87191
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₉ClO
Molecular Mass
156.60946
Exact Mass
156.03419259
Charge
0
InChI
InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3
InChIKey
DVKVZPIRWWREJC-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(O)ccc1Cl
Isomeric Smiles
Clc1c(cc(cc1)O)CC
Calculated Properties
JChem
Acid pKa
9.066299
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2315981
LogD (pH = 7.4)
3.2225058
Log P
3.2317152
Molar Refractivity
42.4859
Polarizability
16.395077
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
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Molecular Spectra
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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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IUPAC Traditional name
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IUPAC name
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Product Information
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Related Proteins
Molecular Spectra
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Sigma Aldrich
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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
OR30478
Sigma Aldrich
279552
Enamine
EN300-21414
Academic Data
PubChem
84223
Names and Identifiers
Synonyms
4-Chloro-3-ethylphenol 98%
4-chloro-3-ethylphenol
4-Chloro-3-ethylphenol
4-氯-3-乙基苯酚
IUPAC Traditional name
4-chloro-3-ethylphenol
IUPAC name
4-chloro-3-ethylphenol
Registration numbers
PubChem SID
24856895
162074307
CAS Number
14143-32-9
EC Number
237-991-6
MDL Number
MFCD00010822
PubChem CID
84223
Molecule Details
Sigma Aldrich
279552
Packaging
25 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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PubChem SID
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CAS Number
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EC Number
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MDL Number
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PubChem CID
Properties
Product Information
Purity
97%
Source
95%
Source
Linear Formula
ClC6H3(C2H5)OH
Source
Physical Property
Flash Point
113 °C
Source
235.4 °F
Source
Melting Point
45-50 °C(lit.)
Source
47 - 49°C
Source
Hydrophobicity(logP)
3.513
Source
Safety Information
GHS Signal Word
Warning
Source
MSDS Link
Download link
Source
Risk Statements
36/37/38
Source
European Hazard Symbols
Irritant (Xi)
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
3
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
H315
-
H319
-
H335
Source
P261
-
P305+P351+P338
Source
26
-
37/39
Source
Source
Personal Protective Equipment
German water hazard class
GHS Pictograms
GHS Hazard statements
GHS Precautionary statements
Safety Statements