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81-90-3 molecular structure
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2-[bis(4-hydroxyphenyl)methyl]benzoic acid

ChemBase ID: 104495
Molecular Formular: C20H16O4
Molecular Mass: 320.33864
Monoisotopic Mass: 320.10485899
SMILES and InChIs

SMILES:
Oc1ccc(cc1)C(c1ccc(O)cc1)c1c(cccc1)C(=O)O
Canonical SMILES:
Oc1ccc(cc1)C(c1ccccc1C(=O)O)c1ccc(cc1)O
InChI:
InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)
InChIKey:
FFFPYJTVNSSLBQ-UHFFFAOYSA-N

Cite this record

CBID:104495 http://www.chembase.cn/molecule-104495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(4-hydroxyphenyl)methyl]benzoic acid
IUPAC Traditional name
phenolphthalin
Synonyms
2-[Bis(4-hydroxyphenyl)-methyl]benzoic acid
PHENOLPHTHALIN
2-(Bis[4-hydroxyphenyl]methyl)benzoic acid
Phenolphthalin
CAS Number
81-90-3
EC Number
201-384-4
MDL Number
MFCD00036135
PubChem SID
24898992
162092743
PubChem CID
66494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7062325  H Acceptors
H Donor LogD (pH = 5.5) 2.743502 
LogD (pH = 7.4) 1.231112  Log P 4.536315 
Molar Refractivity 91.6568 cm3 Polarizability 34.80125 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥92% expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C20H16O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217731 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156138 external link
Purity: 95%
Sigma Aldrich - P8903 external link
Linkage
Do not confuse with the indicator phenol-phthalein.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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