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Molecule
ID:7442
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKey
DWRVHDWKWKFSAI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)F)F
Isomeric Smiles
C(=O)(c1cc(c(cc1)F)F)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2621267
LogD (pH = 7.4)
2.2621267
Log P
2.2621267
Molar Refractivity
38.5161
Polarizability
14.276044
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
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
•
CAS Number
•
PubChem SID
•
MDL Number
•
PubChem CID
Properties
•
Physical Property
•
Safety Information
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC5102
Matrix Scientific
002484
Key Organics
12X-0841
Sigma Aldrich
594717
Chemik
CHB86161
Alfa Aesar
A19866
Academic Data
PubChem
2775358
Names and Identifiers
IUPAC Traditional name
methyl 3,4-difluorobenzoate
IUPAC name
methyl 3,4-difluorobenzoate
Synonyms
Methyl 3,4-difluorobenzoate
Methyl 3,4-difluorobenzoate 97%
methyl 3,4-difluorobenzenecarboxylate
Methyl 3,4-difluorobenzoate
3,4-二氟苯甲酸甲酯
3,4-Difluorobenzoic acid methyl ester
Registration numbers
CAS Number
369-25-5
PubChem SID
24881531
160970749
MDL Number
MFCD00276597
PubChem CID
2775358
Properties
Physical Property
Boiling Point
88°C/15mm
Source
87-89°C/15mm
Source
87-89°C/15mm
Source
Melting Point
23-27°C
Source
25 - 27 °C
Source
23-27 °C(lit.)
Source
Safety Information
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
Storage Warning
Harmful/Irritant/Corrosive
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
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
Source
Safety Statements
26
-
36/39
Source
26
-
37
Source
GHS Signal Word
Danger
Source
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
H315
-
H319
-
H335
Source
Risk Statements
22
-
37/38
-
41
Source
36/37/38
Source
German water hazard class
3
Source
European Hazard Symbols
Harmful (Xn)
Source
Irritant (Xi)
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
Product Information
Purity
> 95%
Source
97%
Source
Linear Formula
F2C6H3CO2CH3
Source
Molecule Details
Sigma Aldrich
594717
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)
Irritant (Xi)