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Molecule
ID:8735
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₃HBr₂NS
Molecular Mass
242.91974
Exact Mass
240.81964404
Charge
0
InChI
InChI=1S/C3HBr2NS/c4-2-1-7-3(5)6-2/h1H
InChIKey
MKEJZKKVVUZXIS-UHFFFAOYSA-N
Canonic Smiles
Brc1scc(n1)Br
Isomeric Smiles
n1c(csc1Br)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6703804
LogD (pH = 7.4)
2.6703804
Log P
2.6703804
Molar Refractivity
37.3562
Polarizability
14.548916
Polar Surface Area
12.89
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
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
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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 name
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Synonyms
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IUPAC Traditional name
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
Properties
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Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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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
OR6487
Matrix Scientific
004595
Sigma Aldrich
677914
Chemik
CHH17300
Enamine
EN300-50401
Bide Pharmatech
BD17158
Alfa Aesar
H60230
A&J Pharmtech
AJA-O40565
Academic Data
PubChem
2763297
Names and Identifiers
IUPAC name
2,4-dibromo-1,3-thiazole
Synonyms
2,4-Dibromothiazole
2,4-Dibromo-1,3-thiazole
2,4-Dibromothiazole
2,4-二溴噻唑
IUPAC Traditional name
2,4-dibromo-1,3-thiazole
Registration numbers
CAS Number
4175-77-3
MDL Number
MFCD01318994
PubChem SID
24885405
160972042
PubChem CID
2763297
Properties
Safety Information
Storage Warning
IRRITANT, KEEP COLD
Source
Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
GHS Signal Word
Danger
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Safety Statements
26
-
39
Source
26
-
36/37/39
-
60
Source
Risk Statements
22
-
37/38
-
41
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P302+P352
-
P405
-
P501
Source
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
H301
-
H315
-
H318
-
H335
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
German water hazard class
3
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
Physical Property
Melting Point
79-83°C
Source
80-84°C
Source
80-84 °C
Source
80 - 84°C
Source
80-84°C
Source
Hydrophobicity(logP)
2.279
Source
Product Information
Purity
97%
Source
95%
Source
98%
Source
Empirical Formula (Hill Notation)
C3HBr2NS
Source
Molecule Details
Sigma Aldrich
677914
Application
Building block in a synthesis of Melithiazole C employing a highly (E)-selective cross-metathesis between the derived 4-vinylthiazole and a dienote side-chain.1
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)