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20033-00-5 molecular structure
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2-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

ChemBase ID: 143828
Molecular Formular: C9H9ClN2O
Molecular Mass: 196.63356
Monoisotopic Mass: 196.0403406
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)[nH]c(n2)CCO
Canonical SMILES:
OCCc1nc2c([nH]1)cc(cc2)Cl
InChI:
InChI=1S/C9H9ClN2O/c10-6-1-2-7-8(5-6)12-9(11-7)3-4-13/h1-2,5,13H,3-4H2,(H,11,12)
InChIKey:
IZTRYOXAYPCDAP-UHFFFAOYSA-N

Cite this record

CBID:143828 http://www.chembase.cn/molecule-143828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-ol
IUPAC Traditional name
2-(5-chloro-3H-1,3-benzodiazol-2-yl)ethanol
Synonyms
2-(6-Chloro-1H-benzimidazol-2-yl)ethanol
2-(6-chloro-1H-benzimidazol-2-yl)ethanol
CAS Number
20033-00-5
MDL Number
MFCD15205328
MFCD03085898
PubChem SID
162238045
PubChem CID
819816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.973995  H Acceptors
H Donor LogD (pH = 5.5) 0.89622915 
LogD (pH = 7.4) 1.3932009  Log P 1.4063781 
Molar Refractivity 50.6156 cm3 Polarizability 20.729856 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C9H9ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00563 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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