Home > Compound List > Compound details
847615-28-5 molecular structure
click picture or here to close

2-(chloromethyl)-5,6-difluoro-1H-1,3-benzodiazole

ChemBase ID: 53951
Molecular Formular: C8H5ClF2N2
Molecular Mass: 202.5885064
Monoisotopic Mass: 202.01093229
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(c(c2)F)F)CCl
Canonical SMILES:
ClCc1[nH]c2c(n1)cc(c(c2)F)F
InChI:
InChI=1S/C8H5ClF2N2/c9-3-8-12-6-1-4(10)5(11)2-7(6)13-8/h1-2H,3H2,(H,12,13)
InChIKey:
XKSUDTNRLIXEFE-UHFFFAOYSA-N

Cite this record

CBID:53951 http://www.chembase.cn/molecule-53951.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-5,6-difluoro-1H-1,3-benzodiazole
IUPAC Traditional name
2-(chloromethyl)-5,6-difluoro-3H-1,3-benzodiazole
Synonyms
2-Chloromethyl-5,6-difluoro-1H-benzoimidazole
2-(chloromethyl)-5,6-difluoro-1H-benzimidazole
CAS Number
847615-28-5
MDL Number
MFCD09802112
PubChem SID
162058714
PubChem CID
18071312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18071312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.239241  H Acceptors
H Donor LogD (pH = 5.5) 2.0136125 
LogD (pH = 7.4) 2.202173  Log P 2.2053163 
Molar Refractivity 44.5952 cm3 Polarizability 17.737156 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150 - 152°C expand Show data source
Hydrophobicity(logP)
2.448 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% 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