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Molecule
ID:17872
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₄BrFO
Molecular Mass
190.9977632
Exact Mass
189.94295497
Charge
0
InChI
InChI=1S/C6H4BrFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey
JCPJGUPQZDEZQH-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(F)cc(c1)Br
Isomeric Smiles
c1(cc(cc(c1)O)Br)F
Calculated Properties
JChem
Acid pKa
7.912348
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5794692
LogD (pH = 7.4)
2.4656458
Log P
2.581135
Molar Refractivity
35.8781
Polarizability
13.665093
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
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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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PubChem CID
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PubChem SID
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CAS Number
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Molecular Spectra
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Sigma Aldrich
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
019928
Apollo Scientific
PC2556
Sigma Aldrich
675857
Enamine
EN300-109408
Bide Pharmatech
BD41690
A&J Pharmtech
AJA-O12766
Academic Data
PubChem
21904636
Names and Identifiers
Synonyms
3-Bromo-5-fluorophenol
3-Bromo-5-fluorophenol
3-溴-5-氟苯酚
IUPAC Traditional name
3-bromo-5-fluorophenol
IUPAC name
3-bromo-5-fluorophenol
Registration numbers
PubChem CID
21904636
PubChem SID
160981179
MDL Number
MFCD07783710
CAS Number
433939-27-6
Properties
Product Information
Purity
98%
Source
97%
Source
95%
Source
Empirical Formula (Hill Notation)
C6H4BrFO
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
Irritant
Source
TSCA Listed
false
Source
German water hazard class
3
Source
GHS Signal Word
Warning
Source
Risk Statements
22
-
36/37/38
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
European Hazard Symbols
Harmful (Xn)
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
Safety Statements
26
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
Physical Property
Flash Point
>230 °F
Source
>110 °C
Source
Melting Point
36-40 °C
Source
Hydrophobicity(logP)
2.882
Source
Molecule Details
Sigma Aldrich
675857
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)