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61929-24-6 molecular structure
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2-bromo-1,3,4-thiadiazole

ChemBase ID: 22321
Molecular Formular: C2HBrN2S
Molecular Mass: 165.01174
Monoisotopic Mass: 163.90438104
SMILES and InChIs

SMILES:
n1nc(sc1)Br
Canonical SMILES:
Brc1nncs1
InChI:
InChI=1S/C2HBrN2S/c3-2-5-4-1-6-2/h1H
InChIKey:
DQBCRVIBTFHJLM-UHFFFAOYSA-N

Cite this record

CBID:22321 http://www.chembase.cn/molecule-22321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,3,4-thiadiazole
IUPAC Traditional name
2-bromo-1,3,4-thiadiazole
Synonyms
2-Bromo-1,3,4-thiadiazole
2-Bromo-1,3,4-thiadiazole 97%
2-Bromo-1,3,4-thiadiazole
CAS Number
61929-24-6
MDL Number
MFCD04115375
PubChem SID
160985628
PubChem CID
2795198

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8123589  LogD (pH = 7.4) 0.81235904 
Log P 0.81235904  Molar Refractivity 29.014 cm3
Polarizability 10.57274 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66 - 68°C expand Show data source
68-69°C expand Show data source
68-73 °C expand Show data source
Hydrophobicity(logP)
0.144 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, KEEP COLD, STORED UNDER ARGON expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C2HBrN2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 749532 external link
包装
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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