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Molecule
ID:6919
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₆BrF
Molecular Mass
189.0249432
Exact Mass
187.96369041
Charge
0
InChI
InChI=1S/C7H6BrF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChIKey
SFGFOJPGCOYQJK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)C
Isomeric Smiles
Cc1ccc(cc1Br)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.3981218
LogD (pH = 7.4)
3.3981218
Log P
3.3981218
Molar Refractivity
38.9384
Polarizability
14.667642
Polar Surface Area
0.0
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
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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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Commercial Catalog
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Academic Data
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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Product Information
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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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
PC1430
PC49022
Matrix Scientific
001754
MP Biomedicals
05203789
Sigma Aldrich
363847
Chemik
CHB55051
Enamine
EN300-24089
Bide Pharmatech
BD40926
Alfa Aesar
A12792
Academic Data
PubChem
74016
Names and Identifiers
IUPAC Traditional name
2-bromo-4-fluoro-1-methylbenzene
IUPAC name
2-bromo-4-fluoro-1-methylbenzene
Synonyms
2-Bromo-4-fluorotoluene
2-Bromo-4-fluorotoluene 97%
2-Bromo-4-fluoro-1-methylbenzene
2-BROMO-5-FLUOROTOLUENE
2-Bromo-4-fluorotoluene 99%
2-溴-4-氟甲苯
2-Bromo-4-fluorotoluene
2-bromo-4-fluoro-1-methylbenzene
Registration numbers
CAS Number
1422-53-3
Beilstein Number
1859038
MDL Number
MFCD00040828
EC Number
215-830-0
PubChem SID
24862366
160970226
PubChem CID
74016
Properties
Physical Property
Boiling Point
170-172°C
Source
170-172 °C(lit.)
Source
170-172°C
Source
Density
1.526
Source
1.526 g/mL at 25 °C(lit.)
Source
Refractive Index
1.5280
Source
n20/D 1.528(lit.)
Source
Flash Point
64°C
Source
147.2 °F
Source
64 °C
Source
64°C(147°F)
Source
Hydrophobicity(logP)
3.647
Source
Product Information
Purity
99%
Source
98%
Source
95%
Source
98+%
Source
Certificate of Analysis
Download link
Source
Linear Formula
CH3C6H3(Br)F
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
Irritant/Light Sensitive
Source
TSCA Listed
false
Source
否
Source
GHS Pictograms
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
GHS Signal Word
Warning
Source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Safety Statements
26
-
36/37/39
Source
26
-
37
Source
German water hazard class
3
Source
Risk Statements
36/37/38
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H315
-
H319
-
H335
-
H227
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P210
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Molecule Details
MP Biomedicals
05203789
MP Biomedicals Rare Chemical collection
Sigma Aldrich
363847
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
Beilstein Number
•
MDL Number
•
EC Number
•
PubChem SID
•
PubChem CID
Irritant (Xi)