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6478-76-8 molecular structure
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5,6-dichloro-1-ethyl-1H-1,3-benzodiazole

ChemBase ID: 75291
Molecular Formular: C9H8Cl2N2
Molecular Mass: 215.07922
Monoisotopic Mass: 214.00645363
SMILES and InChIs

SMILES:
n1(cnc2cc(c(cc12)Cl)Cl)CC
Canonical SMILES:
CCn1cnc2c1cc(Cl)c(c2)Cl
InChI:
InChI=1S/C9H8Cl2N2/c1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-5H,2H2,1H3
InChIKey:
GYVLFYQMEWXHQF-UHFFFAOYSA-N

Cite this record

CBID:75291 http://www.chembase.cn/molecule-75291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dichloro-1-ethyl-1H-1,3-benzodiazole
IUPAC Traditional name
5,6-dichloro-1-ethyl-1,3-benzodiazole
Synonyms
N-Ethyl-5,6-dichlorobenzimidazole
CAS Number
6478-76-8
MDL Number
MFCD04038948
PubChem SID
162040209
PubChem CID
19795488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 19795488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.795841  LogD (pH = 7.4) 3.0433245 
Log P 3.0480773  Molar Refractivity 54.2234 cm3
Polarizability 22.01427 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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