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Molecule
ID:78499
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₆H₄BrCl
Molecular Mass
191.45296
Exact Mass
189.91848981
Charge
0
InChI
InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey
NHDODQWIKUYWMW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Br
Isomeric Smiles
Clc1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.346043
LogD (pH = 7.4)
3.346043
Log P
3.346043
Molar Refractivity
38.4856
Polarizability
15.061886
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
•
RDKit
•
JChem
Data Source
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Academic Data
•
Commercial Catalog
Names and Identifiers
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IUPAC Traditional name
•
IUPAC name
•
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
•
PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Academic Data
PubChem
7806
Commercial Catalog
Apollo Scientific
OR1960
Sigma Aldrich
B60428
16660
442403
Bide Pharmatech
BD95229
Alfa Aesar
A12160
Names and Identifiers
IUPAC Traditional name
bromochlorobenzene
IUPAC name
1-bromo-4-chlorobenzene
Synonyms
1-Bromo-4-chlorobenzene
1-溴-4-氯苯
1-Bromo-4-chlorobenzene
4-Chlorobromobenzene 98+%
1-Bromo-4-chlorobenzene
4-Bromochlorobenzene
Registration numbers
PubChem SID
24867832
24850172
162043265
24891893
EC Number
203-392-3
MDL Number
MFCD00000600
Beilstein Number
1099014
CAS Number
106-39-8
PubChem CID
7806
Molecule Details
Sigma Aldrich
B60428
Packaging
1 kg in poly bottle
100, 500 g in poly bottle
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
PubChem SID
•
EC Number
•
MDL Number
•
Beilstein Number
•
CAS Number
•
PubChem CID
Properties
Physical Property
Flash Point
>100°C
Source
>100°C(212°F)
Source
Melting Point
63-67°C
Source
64-67 °C(lit.)
Source
64-67 °C
Source
63-67°C
Source
Boiling Point
196°C
Source
196 °C(lit.)
Source
196°C
Source
1.651
Source
Safety Information
Irritant/Light Sensitive/Hygroscopic/Store under Argon
Source
Warning
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
36/37/38
Source
22
-
36/37/38
Product Information
BrC6H4Cl
Source
99%
Source
≥98.0% (GC)
Source
95+%
Source
98+%
Source
purum
Source
analytical standard
Source
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P309
-
P310
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H301
-
H315
-
H319
-
H335
Source
RTECS
CY9006000
Source
Safety Statements
26
-
36
Source
26
-
36/37
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
MSDS Link
Download link
Source
Download link
Source
Download link
Source
German water hazard class
3
Source
Packing Group
III
Source
UN Number
UN2811
Source
TSCA Listed
是
Source
Hazard Class
6.1
Source
Packaging
ampule of 1000 mg
Source
Density
Storage Warning
GHS Signal Word
Personal Protective Equipment
Risk Statements
Linear Formula
Purity
Grade
Source
Source