Home > Compound List > Compound details
235781-24-5 molecular structure
click picture or here to close

2-(bromodifluoromethyl)-1H-1,3-benzodiazole

ChemBase ID: 798948
Molecular Formular: C8H5BrF2N2
Molecular Mass: 247.0395064
Monoisotopic Mass: 245.96041661
SMILES and InChIs

SMILES:
c12[nH]c(nc1cccc2)C(F)(F)Br
Canonical SMILES:
FC(c1nc2c([nH]1)cccc2)(Br)F
InChI:
InChI=1S/C8H5BrF2N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
InChIKey:
GBPMLIKFRGEWHE-UHFFFAOYSA-N

Cite this record

CBID:798948 http://www.chembase.cn/molecule-798948.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromodifluoromethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(bromodifluoromethyl)-1H-1,3-benzodiazole
Synonyms
2-(bromodifluoromethyl)-1H-benzimidazole
CAS Number
235781-24-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12753 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12753 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.823875  H Acceptors
H Donor LogD (pH = 5.5) 2.8680377 
LogD (pH = 7.4) 2.8704746  Log P 2.8719568 
Molar Refractivity 48.0627 cm3 Polarizability 18.843641 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle