Home > Compound List > Compound details
154660-96-5 molecular structure
click picture or here to close

2-[(2,4-dichlorophenyl)methyl]-1H-1,3-benzodiazole

ChemBase ID: 798519
Molecular Formular: C14H10Cl2N2
Molecular Mass: 277.1486
Monoisotopic Mass: 276.02210369
SMILES and InChIs

SMILES:
c12[nH]c(nc1cccc2)Cc1c(cc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C14H10Cl2N2/c15-10-6-5-9(11(16)8-10)7-14-17-12-3-1-2-4-13(12)18-14/h1-6,8H,7H2,(H,17,18)
InChIKey:
OIHHDYNKEHASLI-UHFFFAOYSA-N

Cite this record

CBID:798519 http://www.chembase.cn/molecule-798519.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,4-dichlorophenyl)methyl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[(2,4-dichlorophenyl)methyl]-1H-1,3-benzodiazole
Synonyms
2-(2,4-dichlorobenzyl)-1h-benzimidazole
CAS Number
154660-96-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11448 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11448 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.197772  H Acceptors
H Donor LogD (pH = 5.5) 3.951781 
LogD (pH = 7.4) 4.413482  Log P 4.424998 
Molar Refractivity 73.7407 cm3 Polarizability 29.724934 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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