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13178-12-6 molecular structure
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5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 34669
Molecular Formular: C8H6BrN3S
Molecular Mass: 256.12234
Monoisotopic Mass: 254.94658021
SMILES and InChIs

SMILES:
s1c(nnc1N)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1nnc(s1)N
InChI:
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey:
KNFZBJVESBZZMI-UHFFFAOYSA-N

Cite this record

CBID:34669 http://www.chembase.cn/molecule-34669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine
Synonyms
2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazole 97%
5-(4-Bromophenyl)-1,3,4-thiadiazol-2-amine
2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazole
2-氨基-5-(4-溴苯基)-1,3,4-噻二唑
CAS Number
13178-12-6
MDL Number
MFCD00469706
PubChem SID
160997976
24880838
PubChem CID
554215

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.867086  H Acceptors
H Donor LogD (pH = 5.5) 2.3971322 
LogD (pH = 7.4) 2.3971388  Log P 2.3971388 
Molar Refractivity 68.2873 cm3 Polarizability 21.505674 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-232 °C(lit.) expand Show data source
Partition Coefficient
3.837 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6BrN3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576034 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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