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2444-19-1 molecular structure
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4-hydroxyphenyl benzoate

ChemBase ID: 179998
Molecular Formular: C13H10O3
Molecular Mass: 214.2167
Monoisotopic Mass: 214.06299418
SMILES and InChIs

SMILES:
C(=O)(c1ccccc1)Oc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C13H10O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9,14H
InChIKey:
JFAXJRJMFOACBO-UHFFFAOYSA-N

Cite this record

CBID:179998 http://www.chembase.cn/molecule-179998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyphenyl benzoate
IUPAC Traditional name
4-hydroxyphenyl benzoate
Synonyms
4-Hydroxyphenyl benzoate
Benzoic acid 4-hydroxyphenyl ester
Hydroquinone monobenzoate
4-Hydroxyphenyl benzoate
4- 羟基苯基苯甲酸酯
CAS Number
2444-19-1
EC Number
219-479-4
MDL Number
MFCD00053304
Beilstein Number
2050596
PubChem SID
164235908
PubChem CID
75549

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 59.8418 cm3 Polarizability 23.079021 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.466255 
H Acceptors H Donor
LogD (pH = 5.5) 3.3310692  LogD (pH = 7.4) 3.327425 
Log P 3.331116 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
164-167°C expand Show data source
Hydrophobicity(logP)
3.133 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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