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62071-40-3 molecular structure
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4-(oxan-4-yl)aniline

ChemBase ID: 70063
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C1CCOCC1
Canonical SMILES:
Nc1ccc(cc1)C1CCOCC1
InChI:
InChI=1S/C11H15NO/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8,12H2
InChIKey:
ZPKIQSVHYPMNNO-UHFFFAOYSA-N

Cite this record

CBID:70063 http://www.chembase.cn/molecule-70063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(oxan-4-yl)aniline
IUPAC Traditional name
4-(oxan-4-yl)aniline
Synonyms
4-(Tetrahydropyran-4-yl)phenylamine
4-(tetrahydro-2H-pyran-4-yl)benzenamine
CAS Number
62071-40-3
MDL Number
MFCD11506022
PubChem SID
162035788
PubChem CID
20365472

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5080683  LogD (pH = 7.4) 1.5660208 
Log P 1.5668126  Molar Refractivity 54.4985 cm3
Polarizability 20.564892 Å3 Polar Surface Area 35.25 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
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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