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4494-24-0 molecular structure
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11-phosphonoundecanoic acid

ChemBase ID: 139893
Molecular Formular: C11H23O5P
Molecular Mass: 266.271081
Monoisotopic Mass: 266.12831047
SMILES and InChIs

SMILES:
C(CCCCCP(=O)(O)O)CCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCCCCCCP(=O)(O)O
InChI:
InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)
InChIKey:
PPPBZNXJGBLLPM-UHFFFAOYSA-N

Cite this record

CBID:139893 http://www.chembase.cn/molecule-139893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-phosphonoundecanoic acid
IUPAC Traditional name
11-phosphonoundecanoic acid
Synonyms
11-Phosphonoundecanoic acid
11-膦酰基十一酸
CAS Number
4494-24-0
MDL Number
MFCD09265114
PubChem SID
24885414
162234140
PubChem CID
16218330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678031 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8102486  H Acceptors
H Donor LogD (pH = 5.5) -1.1921437 
LogD (pH = 7.4) -3.024277  Log P 1.7527354 
Molar Refractivity 65.0478 cm3 Polarizability 25.792854 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-190 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C11H23O5P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678031 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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