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52112-68-2 molecular structure
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6-chloro-1,3-benzoxazol-2-amine

ChemBase ID: 60487
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
n1c(oc2c1ccc(c2)Cl)N
Canonical SMILES:
Clc1ccc2c(c1)oc(n2)N
InChI:
InChI=1S/C7H5ClN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
InChIKey:
QDMXVLGVKMTTIT-UHFFFAOYSA-N

Cite this record

CBID:60487 http://www.chembase.cn/molecule-60487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,3-benzoxazol-2-amine
IUPAC Traditional name
benzoxazole, 2-amino-6-chloro-
Synonyms
6-Chloro-1,3-benzoxazol-2-amine
2-AMINO-6-CHLOROBENZOXAZOLE
CAS Number
52112-68-2
MDL Number
MFCD01664218
PubChem SID
162026228
PubChem CID
40237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.866476  H Acceptors
H Donor LogD (pH = 5.5) 1.7789745 
LogD (pH = 7.4) 1.7792307  Log P 1.7792342 
Molar Refractivity 41.7016 cm3 Polarizability 16.835566 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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