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Bisphenol A
CAS: 80-05-7 | C15H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-05-7
Molecular Formula:
C15H16O2
Molecular Weight:
228.291 g/mol
Names and Synonyms:
Bisphenol A
HG 3876
Nupole BPE-60
4,4′-(Propane-2,2-diyl)diphenol
Hidorin F 568
BPA-M
BPA
HT 3082
NSC 17959
NSC 1767
B 0494
4,4′-Methylethylidenebisphenol
2,2′-Bis(4-hydroxyphenyl)propane
BPA 157
Hidorin F 285
BPA 154
2,2-Di(4-hydroxyphenyl)propane
Parabis
Rikabanol
Ipognox 88
p,p′-Bisphenol A
p,p′-Dihydroxydiphenylpropane
Parabis A
4,4′-Isopropylidenediphenol
Bis(p-hydroxyphenyl)propane
4,4′-Isopropylidenebis[phenol]
β,β′-Bis(p-hydroxyphenyl)propane
(4,4′-Dihydroxydiphenyl)dimethylmethane
Isopropylidenebis(4-hydroxybenzene)
Pluracol 245
Diano
Bis(4-hydroxyphenyl)dimethylmethane
Diphenylolpropane
p,p′-Isopropylidenediphenol
p,p′-Isopropylidenebisphenol
2,2-Di(4-phenylol)propane
Dian
Bisphenol A
2,2-Bis(4-hydroxyphenyl)propane
2,2-Bis(p-hydroxyphenyl)propane
4,4′-(1-Methylethylidene)bis[phenol]
Phenol, 4,4′-isopropylidenedi-
Phenol, 4,4′-(1-methylethylidene)bis-
Identifiers:
SMILES:
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
cas-boiling-point | 220 °C @ Press: 4 Torr None | Legacy Database |
molecular_mass | 228.29 g/mol | Legacy Database |
density | 1.20 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Bisphenol_A None | Legacy Database |
cas-canonical-smile | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C None | Legacy Database |
cas-density | 1.195 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 150-155 °C None | Legacy Database |
cas-name | 2,2-Bis(4-hydroxyphenyl)propane None | Legacy Database |
wikipedia-name | Bisphenol A None | Legacy Database |
LogP | 3.423700000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 228.291 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 228.115029752 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 17 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 2 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 68.34160000000003 | RDKit |