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1311197-80-4 molecular structure
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5-bromo-6-fluoro-1-methyl-1H-1,3-benzodiazole

ChemBase ID: 291107
Molecular Formular: C8H6BrFN2
Molecular Mass: 229.0490432
Monoisotopic Mass: 227.96983842
SMILES and InChIs

SMILES:
Cn1cnc2cc(Br)c(F)cc12
Canonical SMILES:
Brc1cc2ncn(c2cc1F)C
InChI:
InChI=1S/C8H6BrFN2/c1-12-4-11-7-2-5(9)6(10)3-8(7)12/h2-4H,1H3
InChIKey:
KTMVULBZDALTGP-UHFFFAOYSA-N

Cite this record

CBID:291107 http://www.chembase.cn/molecule-291107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-fluoro-1-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
5-bromo-6-fluoro-1-methyl-1,3-benzodiazole
Synonyms
5-Bromo-6-fluoro-1-methyl-1H-benzo[d]imidazole
CAS Number
1311197-80-4
MDL Number
MFCD19237194
PubChem SID
180676638
PubChem CID
54758741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230741 Please log in.
Data Source Data ID
PubChem 54758741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1111932  LogD (pH = 7.4) 2.3889785 
Log P 2.3946347  Molar Refractivity 47.7044 cm3
Polarizability 18.91752 Å3 Polar Surface Area 17.82 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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