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701-14-4 molecular structure
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4-chloro-1H-1,3-benzodiazol-2-amine

ChemBase ID: 236804
Molecular Formular: C7H6ClN3
Molecular Mass: 167.59564
Monoisotopic Mass: 167.02502489
SMILES and InChIs

SMILES:
n1c([nH]c2c1c(Cl)ccc2)N
Canonical SMILES:
Nc1nc2c([nH]1)cccc2Cl
InChI:
InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H3,9,10,11)
InChIKey:
WDGDTHWKGHBYNL-UHFFFAOYSA-N

Cite this record

CBID:236804 http://www.chembase.cn/molecule-236804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
4-chloro-1H-1,3-benzodiazol-2-amine
Synonyms
4-chloro-1H-1,3-benzodiazol-2-amine
4-Chloro-1H-benzo[d]imidazol-2-amine
CAS Number
701-14-4
MDL Number
MFCD16652304
PubChem SID
164292714
PubChem CID
19017767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19017767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.334052  H Acceptors
H Donor LogD (pH = 5.5) 0.43068638 
LogD (pH = 7.4) 1.4697598  Log P 1.7188728 
Molar Refractivity 43.947 cm3 Polarizability 17.664963 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
143 - 145°C expand Show data source
Hydrophobicity(logP)
2.048 expand Show data source
Purity
95% expand Show data source
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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