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1215205-57-4 molecular structure
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4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 291071
Molecular Formular: C8H6BrClN2
Molecular Mass: 245.50364
Monoisotopic Mass: 243.94028788
SMILES and InChIs

SMILES:
Cc1nc2c(Br)cc(Cl)cc2[nH]1
Canonical SMILES:
Clc1cc(Br)c2c(c1)[nH]c(n2)C
InChI:
InChI=1S/C8H6BrClN2/c1-4-11-7-3-5(10)2-6(9)8(7)12-4/h2-3H,1H3,(H,11,12)
InChIKey:
CXMZJEHRYZRXJA-UHFFFAOYSA-N

Cite this record

CBID:291071 http://www.chembase.cn/molecule-291071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole
Synonyms
4-Bromo-6-chloro-2-methyl-1H-benzo[d]imidazole
CAS Number
1215205-57-4
MDL Number
MFCD15143561
PubChem SID
180676602
PubChem CID
53216860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230735 Please log in.
Data Source Data ID
PubChem 53216860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.057403  H Acceptors
H Donor LogD (pH = 5.5) 2.439177 
LogD (pH = 7.4) 2.7492955  Log P 2.755366 
Molar Refractivity 51.8368 cm3 Polarizability 21.077017 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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