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108662-49-3 molecular structure
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2-chloro-5-fluoro-1H-1,3-benzodiazole

ChemBase ID: 294250
Molecular Formular: C7H4ClFN2
Molecular Mass: 170.5714632
Monoisotopic Mass: 170.00470404
SMILES and InChIs

SMILES:
Fc1ccc2c(nc(Cl)[nH]2)c1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)Cl
InChI:
InChI=1S/C7H4ClFN2/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,(H,10,11)
InChIKey:
UZIXQYXXJBMILL-UHFFFAOYSA-N

Cite this record

CBID:294250 http://www.chembase.cn/molecule-294250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-fluoro-1H-1,3-benzodiazole
IUPAC Traditional name
2-chloro-5-fluoro-1H-1,3-benzodiazole
Synonyms
2-Chloro-5-fluorobenzimidazole
CAS Number
108662-49-3
MDL Number
MFCD08457967
PubChem SID
180679781
PubChem CID
11615253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD73161 Please log in.
Data Source Data ID
PubChem 11615253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.502796  H Acceptors
H Donor LogD (pH = 5.5) 2.3135343 
LogD (pH = 7.4) 2.3131924  Log P 2.3162203 
Molar Refractivity 40.2108 cm3 Polarizability 16.273804 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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