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2129-31-9 molecular structure
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4-(diphenylphosphanyl)benzoic acid

ChemBase ID: 148353
Molecular Formular: C19H15O2P
Molecular Mass: 306.294961
Monoisotopic Mass: 306.08096635
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccccc1)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C19H15O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H,20,21)
InChIKey:
GXMHDTPYKRTARV-UHFFFAOYSA-N

Cite this record

CBID:148353 http://www.chembase.cn/molecule-148353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diphenylphosphanyl)benzoic acid
IUPAC Traditional name
4-(diphenylphosphanyl)benzoic acid
Synonyms
(4-Carboxyphenyl)diphenylphosphine
Diphenyl(p-carboxyphenyl) phosphine
p-(Diphenylphosphino)benzoic acid
4-(Diphenylphosphino)benzoic acid
4-二苯基膦苯甲酸
CAS Number
2129-31-9
MDL Number
MFCD00407264
PubChem SID
162242529
24865028
PubChem CID
627824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
401595 external link Add to cart Please log in.
Data Source Data ID
PubChem 627824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.216898  H Acceptors
H Donor LogD (pH = 5.5) 3.3190718 
LogD (pH = 7.4) 1.5589497  Log P 4.6225 
Molar Refractivity 88.8791 cm3 Polarizability 34.563377 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-160 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5)2PC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 401595 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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