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23085-45-2 molecular structure
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2-(2-chloro-1H-1,3-benzodiazol-1-yl)-1-phenylethan-1-one

ChemBase ID: 233695
Molecular Formular: C15H11ClN2O
Molecular Mass: 270.71364
Monoisotopic Mass: 270.05599066
SMILES and InChIs

SMILES:
n1(c(nc2c1cccc2)Cl)CC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cn1c(Cl)nc2c1cccc2
InChI:
InChI=1S/C15H11ClN2O/c16-15-17-12-8-4-5-9-13(12)18(15)10-14(19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
NKEGAEKDQQDLAP-UHFFFAOYSA-N

Cite this record

CBID:233695 http://www.chembase.cn/molecule-233695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-1H-1,3-benzodiazol-1-yl)-1-phenylethan-1-one
IUPAC Traditional name
2-(2-chloro-1,3-benzodiazol-1-yl)-1-phenylethanone
Synonyms
2-(2-chloro-1H-benzimidazol-1-yl)-1-phenylethanone
CAS Number
23085-45-2
MDL Number
MFCD00182104
PubChem SID
164289605
PubChem CID
2305162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08549 external link Add to cart Please log in.
Data Source Data ID
PubChem 2305162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.954661  H Acceptors
H Donor LogD (pH = 5.5) 3.6278644 
LogD (pH = 7.4) 3.6293972  Log P 3.6294167 
Molar Refractivity 74.7928 cm3 Polarizability 29.93127 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
168 - 170°C expand Show data source
Hydrophobicity(logP)
3.385 expand Show data source
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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