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Molecule
ID:7528
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₇ClO
Molecular Mass
142.58288
Exact Mass
142.01854252
Charge
0
InChI
InChI=1S/C7H7ClO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
InChIKey
VQZRLBWPEHFGCD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)Cl)C
Isomeric Smiles
c1c(c(cc(c1)O)Cl)C
Calculated Properties
JChem
Acid pKa
9.209662
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7870624
LogD (pH = 7.4)
2.7805054
Log P
2.7871466
Molar Refractivity
37.8849
Polarizability
14.566798
Polar Surface Area
20.23
Rotatable Bonds
0
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
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Names and Identifiers
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IUPAC Traditional name
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IUPAC name
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Synonyms
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
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
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR9971
Matrix Scientific
002585
Sigma Aldrich
708224
Chemik
CHB83931
Alfa Aesar
H27385
Academic Data
PubChem
14853
Names and Identifiers
IUPAC Traditional name
phenol, 3-chloro-4-methyl-
IUPAC name
3-chloro-4-methylphenol
Synonyms
3-Chloro-4-methylphenol
3-Chloro-p-cresol
3-Chloro-4-methylphenol 98%
2-Chloro-4-hydroxytoluene
3-Chloro-4-methylphenol
3-氯-4-甲基苯酚
Registration numbers
PubChem CID
14853
PubChem SID
160970835
MDL Number
MFCD00060319
EC Number
210-439-1
CAS Number
615-62-3
Molecule Details
Sigma Aldrich
708224
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
PubChem CID
•
PubChem SID
•
MDL Number
•
EC Number
•
CAS Number
Properties
Physical Property
Boiling Point
228°C
Source
228°C
Source
Melting Point
55-56°C
Source
48-53 °C
Source
51-53°C
Source
Safety Information
TSCA Listed
false
Source
是
Source
Storage Warning
IRRITANT, CORROSIVE
Source
Toxic/Harmful
Source
MSDS Link
Download link
Source
Download link
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
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
European Hazard Symbols
Harmful (Xn)
Source
Nature polluting (N)
Harmful (X)
GHS Signal Word
Danger
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P361
-
P405
-P501A
Source
Risk Statements
20/21/22
-
37/38
-
41
Source
20/21/22
-
37/38
-
41
-
50
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H318
-
H332
-
H335
Source
H301
-
H311
-
H331
-
H315
-
H335
-
H318
-
H400
Source
Safety Statements
26
-
39
Source
26
-
36/37/39
-
57
Source
German water hazard class
3
Source
Packing Group
II
Source
Hazard Class
6.1
Source
UN Number
UN3437
Source
Product Information
Purity
98%
Source
97%
Source
Empirical Formula (Hill Notation)
C7H7ClO
Source
Source
Source
Source
Source
Source