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4760-35-4 molecular structure
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2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole

ChemBase ID: 52869
Molecular Formular: C9H9ClN2
Molecular Mass: 180.63416
Monoisotopic Mass: 180.04542598
SMILES and InChIs

SMILES:
c12c(n(c(n1)CCl)C)cccc2
Canonical SMILES:
ClCc1nc2c(n1C)cccc2
InChI:
InChI=1S/C9H9ClN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3
InChIKey:
WRGVPFAJPMIYOX-UHFFFAOYSA-N

Cite this record

CBID:52869 http://www.chembase.cn/molecule-52869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
2-(chloromethyl)-1-methyl-1,3-benzodiazole
Synonyms
2-(Chloromethyl)-1-methyl-1H-benzo[d]imidazole
2-(chloromethyl)-1-methyl-1H-benzimidazole
[2-(chloromethyl)-1,3-benzodiazol-1-yl]methyl
CAS Number
4760-35-4
MDL Number
MFCD00457523
PubChem SID
162057632
PubChem CID
248044

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0504076  LogD (pH = 7.4) 2.14227 
Log P 2.1435885  Molar Refractivity 49.0591 cm3
Polarizability 20.062357 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95 °C 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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