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2081-08-5 molecular structure
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4-[1-(4-hydroxyphenyl)ethyl]phenol

ChemBase ID: 137573
Molecular Formular: C14H14O2
Molecular Mass: 214.25976
Monoisotopic Mass: 214.09937969
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)O)c1ccc(cc1)O
Canonical SMILES:
CC(c1ccc(cc1)O)c1ccc(cc1)O
InChI:
InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
InChIKey:
HCNHNBLSNVSJTJ-UHFFFAOYSA-N

Cite this record

CBID:137573 http://www.chembase.cn/molecule-137573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(4-hydroxyphenyl)ethyl]phenol
IUPAC Traditional name
1,1-bis(4-hydroxyphenyl)ethane
Synonyms
4,4′-Ethylidenebisphenol
Bisphenol E
双酚 E
4,4′-亚乙基双苯酚
CAS Number
2081-08-5
MDL Number
MFCD00186869
PubChem SID
162231835
24868245
PubChem CID
608116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
450448 external link Add to cart Please log in.
Data Source Data ID
PubChem 608116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.809382  H Acceptors
H Donor LogD (pH = 5.5) 3.7449071 
LogD (pH = 7.4) 3.7432475  Log P 3.7449284 
Molar Refractivity 64.3056 cm3 Polarizability 24.74468 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-127 °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
26-36 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
99% expand Show data source
Linear Formula
CH3CH(C6H4OH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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