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1445-38-1 molecular structure
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N-(diethoxyphosphoryl)aniline

ChemBase ID: 91246
Molecular Formular: C10H16NO3P
Molecular Mass: 229.212701
Monoisotopic Mass: 229.08678001
SMILES and InChIs

SMILES:
N(c1ccccc1)P(=O)(OCC)OCC
Canonical SMILES:
CCOP(=O)(Nc1ccccc1)OCC
InChI:
InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)
InChIKey:
GESBKELMKMNZLZ-UHFFFAOYSA-N

Cite this record

CBID:91246 http://www.chembase.cn/molecule-91246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(diethoxyphosphoryl)aniline
IUPAC Traditional name
N-(diethoxyphosphoryl)aniline
Synonyms
Anilinodiethylphosphonate
Diethyl phenylphosphoramidoate
Diethyl phenylaminophosphonate
CAS Number
1445-38-1
MDL Number
MFCD00026758
PubChem SID
162077950
PubChem CID
15049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 15049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0595455  H Acceptors
H Donor LogD (pH = 5.5) 1.7561857 
LogD (pH = 7.4) 1.7561836  Log P 1.7561921 
Molar Refractivity 59.3234 cm3 Polarizability 23.50391 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
91-94°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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