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Molecule
ID:6898
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃BrF₄
Molecular Mass
242.9963328
Exact Mass
241.93542498
Charge
0
InChI
InChI=1S/C7H3BrF4/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
InChIKey
OEPBVXQEVBURGC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)C(F)(F)F)F)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.762549
LogD (pH = 7.4)
3.762549
Log P
3.762549
Molar Refractivity
39.8709
Polarizability
14.645059
Polar Surface Area
0.0
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
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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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IUPAC Traditional name
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From Data Sources
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Data Source
Commercial Catalog
Apollo Scientific
PC11257
Matrix Scientific
001725
Chemik
CHB55291
Enamine
EN300-67237
Bide Pharmatech
BD10153
Alfa Aesar
H26651
A&J Pharmtech
AJA-O40363
Academic Data
PubChem
2782904
Names and Identifiers
IUPAC Traditional name
4-bromo-2-fluoro-1-(trifluoromethyl)benzene
Synonyms
4-Bromo-2-fluorobenzotrifluoride
4-bromo-2-fluoro-1-(trifluoromethyl)benzene
1-Bromo-3-fluoro-4-(trifluoromethyl)benzene
4-Bromo-2-fluorobenzotrifluoride
4-溴-2-氟三氟甲苯
3-Fluoro-4-(trifluoromethyl)bromobenzene
IUPAC name
4-bromo-2-fluoro-1-(trifluoromethyl)benzene
Registration numbers
CAS Number
142808-15-9
MDL Number
MFCD01075254
PubChem SID
160970205
PubChem CID
2782904
EC Number
None
Properties
Safety Information
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT
Source
Irritant
Source
MSDS Link
Download link
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Precautionary statements
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Risk Statements
36/37/38
Source
GHS Hazard statements
H315
-
H319
-
H335
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
Safety Statements
26
-
37
Source
Product Information
Purity
97%
Source
95%
Source
98%
Source
Physical Property
Hydrophobicity(logP)
4.031
Source
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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EC Number
Irritant (Xi)