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94937-86-7 molecular structure
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2-(chloromethyl)-1-phenyl-1H-1,3-benzodiazole

ChemBase ID: 799333
Molecular Formular: C14H11ClN2
Molecular Mass: 242.70354
Monoisotopic Mass: 242.06107604
SMILES and InChIs

SMILES:
c12n(c(nc1cccc2)CCl)c1ccccc1
Canonical SMILES:
ClCc1nc2c(n1c1ccccc1)cccc2
InChI:
InChI=1S/C14H11ClN2/c15-10-14-16-12-8-4-5-9-13(12)17(14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
TYOBCMJTBPLYGR-UHFFFAOYSA-N

Cite this record

CBID:799333 http://www.chembase.cn/molecule-799333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-1-phenyl-1H-1,3-benzodiazole
IUPAC Traditional name
2-(chloromethyl)-1-phenyl-1,3-benzodiazole
Synonyms
2-Chloromethyl-1-phenyl-1H-benzoimidazole
CAS Number
94937-86-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.759429  LogD (pH = 7.4) 3.8009884 
Log P 3.801547  Molar Refractivity 79.156 cm3
Polarizability 28.629738 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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