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5662-75-9 molecular structure
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6-phosphonohexanoic acid

ChemBase ID: 141136
Molecular Formular: C6H13O5P
Molecular Mass: 196.138181
Monoisotopic Mass: 196.05006015
SMILES and InChIs

SMILES:
C(CCC(=O)O)CCP(=O)(O)O
Canonical SMILES:
OC(=O)CCCCCP(=O)(O)O
InChI:
InChI=1S/C6H13O5P/c7-6(8)4-2-1-3-5-12(9,10)11/h1-5H2,(H,7,8)(H2,9,10,11)
InChIKey:
SYFTUNQVCGSBOV-UHFFFAOYSA-N

Cite this record

CBID:141136 http://www.chembase.cn/molecule-141136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-phosphonohexanoic acid
IUPAC Traditional name
6-phosphonohexanoic acid
Synonyms
PHA
6-Phosphonohexanoic acid
6-膦酰基己酸
CAS Number
5662-75-9
MDL Number
MFCD10000902
PubChem SID
162235371
PubChem CID
10921447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
693839 external link Add to cart Please log in.
Data Source Data ID
PubChem 10921447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8097554  H Acceptors
H Donor LogD (pH = 5.5) -3.5158021 
LogD (pH = 7.4) -5.3558893  Log P -0.34846056 
Molar Refractivity 42.0428 cm3 Polarizability 16.739347 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-104 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H13O5P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693839 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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