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443361-18-0 molecular structure
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16-phosphonohexadecanoic acid

ChemBase ID: 141093
Molecular Formular: C16H33O5P
Molecular Mass: 336.403981
Monoisotopic Mass: 336.20656079
SMILES and InChIs

SMILES:
C(CCCCCCCC(=O)O)CCCCCCCP(=O)(O)O
Canonical SMILES:
OC(=O)CCCCCCCCCCCCCCCP(=O)(O)O
InChI:
InChI=1S/C16H33O5P/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22(19,20)21/h1-15H2,(H,17,18)(H2,19,20,21)
InChIKey:
JVXYHUCXFLBBGA-UHFFFAOYSA-N

Cite this record

CBID:141093 http://www.chembase.cn/molecule-141093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-phosphonohexadecanoic acid
IUPAC Traditional name
16-phosphonohexadecanoic acid
Synonyms
16-Phosphonohexadecanoic acid
16-膦酰基十六烷酸
CAS Number
443361-18-0
MDL Number
MFCD09836229
PubChem SID
162235328
PubChem CID
53422654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
685801 external link Add to cart Please log in.
Data Source Data ID
PubChem 53422654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8102486  H Acceptors
H Donor LogD (pH = 5.5) 0.9090523 
LogD (pH = 7.4) -0.9230809  Log P 3.8539314 
Molar Refractivity 88.0528 cm3 Polarizability 34.925365 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-133 °C expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H33O5P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685801 external link
Application
Material for self assembled monolayers.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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