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MFCD17480405 molecular structure
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4-chloro-2-methyl-1H-1,3-benzodiazol-1-ol

ChemBase ID: 270502
Molecular Formular: C8H7ClN2O
Molecular Mass: 182.60698
Monoisotopic Mass: 182.02469053
SMILES and InChIs

SMILES:
n1c2c(n(c1C)O)cccc2Cl
Canonical SMILES:
Clc1cccc2c1nc(n2O)C
InChI:
InChI=1S/C8H7ClN2O/c1-5-10-8-6(9)3-2-4-7(8)11(5)12/h2-4,12H,1H3
InChIKey:
ZTWYMMHUJXBQAT-UHFFFAOYSA-N

Cite this record

CBID:270502 http://www.chembase.cn/molecule-270502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-1H-1,3-benzodiazol-1-ol
IUPAC Traditional name
4-chloro-2-methyl-1,3-benzodiazol-1-ol
Synonyms
4-chloro-2-methyl-1H-1,3-benzodiazol-1-ol
MDL Number
MFCD17480405
PubChem SID
164326412
PubChem CID
50987755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69410 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.041756  H Acceptors
H Donor LogD (pH = 5.5) 1.3040916 
LogD (pH = 7.4) 1.3136787  Log P 1.3143084 
Molar Refractivity 47.3893 cm3 Polarizability 18.90875 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
Hydrophobicity(logP)
1.26 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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