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878217-77-7 molecular structure
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2-(1-chloroethyl)-1-(difluoromethyl)-1H-1,3-benzodiazole hydrochloride

ChemBase ID: 292108
Molecular Formular: C10H10Cl2F2N2
Molecular Mass: 267.1026064
Monoisotopic Mass: 266.01891013
SMILES and InChIs

SMILES:
FC(n1c(C(Cl)C)nc2ccccc12)F.Cl
Canonical SMILES:
CC(c1nc2c(n1C(F)F)cccc2)Cl.Cl
InChI:
InChI=1S/C10H9ClF2N2.ClH/c1-6(11)9-14-7-4-2-3-5-8(7)15(9)10(12)13;/h2-6,10H,1H3;1H
InChIKey:
FJEZQSBLGHOLES-UHFFFAOYSA-N

Cite this record

CBID:292108 http://www.chembase.cn/molecule-292108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-chloroethyl)-1-(difluoromethyl)-1H-1,3-benzodiazole hydrochloride
IUPAC Traditional name
2-(1-chloroethyl)-1-(difluoromethyl)-1,3-benzodiazole hydrochloride
Synonyms
2-(1-Chloroethyl)-1-(difluoromethyl)-1H-benzo[d]imidazole hydrochloride
CAS Number
878217-77-7
MDL Number
MFCD21609723
PubChem SID
180677639
PubChem CID
70700294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239764 Please log in.
Data Source Data ID
PubChem 70700294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.614175  LogD (pH = 7.4) 3.6387873 
Log P 3.639111  Molar Refractivity 53.5619 cm3
Polarizability 21.440098 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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