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22034-13-5 molecular structure
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4-bromo-2,1,3-benzothiadiazole

ChemBase ID: 86719
Molecular Formular: C6H3BrN2S
Molecular Mass: 215.07042
Monoisotopic Mass: 213.92003111
SMILES and InChIs

SMILES:
n1c2c(ns1)c(ccc2)Br
Canonical SMILES:
Brc1cccc2c1nsn2
InChI:
InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKey:
KYKBVPGDKGABHY-UHFFFAOYSA-N

Cite this record

CBID:86719 http://www.chembase.cn/molecule-86719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,1,3-benzothiadiazole
IUPAC Traditional name
4-bromo-2,1,3-benzothiadiazole
Synonyms
4-Bromo-2,1,3-benzothiadiazole
4-Bromo-benzo[1,2,5]thiadiazole
CAS Number
22034-13-5
MDL Number
MFCD00614355
PubChem SID
162073835
PubChem CID
736492

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8856275  LogD (pH = 7.4) 2.8856275 
Log P 2.8856275  Molar Refractivity 44.1632 cm3
Polarizability 17.635088 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
80-81°C expand Show data source
Partition Coefficient
2.553 expand Show data source
Hydrophobicity(logP)
3.073 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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