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177492-52-3 molecular structure
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1,3-benzoxazol-6-amine

ChemBase ID: 40819
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
n1coc2c1ccc(c2)N
Canonical SMILES:
Nc1ccc2c(c1)ocn2
InChI:
InChI=1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
InChIKey:
ZJYIRVSPPOOPCL-UHFFFAOYSA-N

Cite this record

CBID:40819 http://www.chembase.cn/molecule-40819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzoxazol-6-amine
IUPAC Traditional name
1,3-benzoxazol-6-amine
Synonyms
1,3-Benzoxazol-6-amine
6-Amino-1,3-benzoxazole
6-Amino-benzoxazole
Benzoxazol-6-amine
6-Aminobenzoxazole
Benzo[d]oxazol-6-amine
1,3-Benzoxazol-6-amine
CAS Number
177492-52-3
MDL Number
MFCD03791187
PubChem SID
162045582
PubChem CID
584120

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49054843  LogD (pH = 7.4) 0.49093452 
Log P 0.49093944  Molar Refractivity 37.4235 cm3
Polarizability 14.958034 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95 - 97 °C expand Show data source
95-97°C expand Show data source
95-97°C expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95% expand Show data source
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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