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61977-29-5 molecular structure
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6-chloro-1,2-benzoxazol-3-ol

ChemBase ID: 84301
Molecular Formular: C7H4ClNO2
Molecular Mass: 169.56516
Monoisotopic Mass: 168.99305605
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2o1)Cl)O
Canonical SMILES:
Clc1ccc2c(c1)onc2O
InChI:
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
InChIKey:
SJAPSPJRTQCDNO-UHFFFAOYSA-N

Cite this record

CBID:84301 http://www.chembase.cn/molecule-84301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,2-benzoxazol-3-ol
IUPAC Traditional name
6-chloro-1,2-benzoxazol-3-ol
Synonyms
6-Chloro-1,2-benzisoxazol-3-ol
6-Chlorobenzo[d]isoxazol-3-ol
6-Chloro-3-hydroxy-1,2-benzisoxazole
6-chlorobenzo[d]isoxazol-3-ol
CAS Number
61977-29-5
MDL Number
MFCD00125033
PubChem SID
162071417
PubChem CID
2781852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2781852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8482585  H Acceptors
H Donor LogD (pH = 5.5) 2.0974529 
LogD (pH = 7.4) 1.0392351  Log P 2.251606 
Molar Refractivity 40.9269 cm3 Polarizability 16.335884 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-220°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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