Home > Compound List > Compound details
1079-21-6 molecular structure
click picture or here to close

2-phenylbenzene-1,4-diol

ChemBase ID: 150001
Molecular Formular: C12H10O2
Molecular Mass: 186.2066
Monoisotopic Mass: 186.06807956
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(ccc1O)O
Canonical SMILES:
Oc1ccc(c(c1)c1ccccc1)O
InChI:
InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H
InChIKey:
XCZKKZXWDBOGPA-UHFFFAOYSA-N

Cite this record

CBID:150001 http://www.chembase.cn/molecule-150001.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylbenzene-1,4-diol
IUPAC Traditional name
phenylhydroquinone
Synonyms
2,5-Dihydroxybiphenyl
2,5-Biphenyldiol
2-Phenylhydroquinone
[1,1'-Biphenyl]-2,5-diol
2,5-二羟基联苯
2-苯基对苯二酚
2-苯基氢醌
CAS Number
1079-21-6
EC Number
214-091-1
MDL Number
MFCD00002342
Beilstein Number
1949429
PubChem SID
24853656
162244163
PubChem CID
14116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.467587  H Acceptors
H Donor LogD (pH = 5.5) 3.013294 
LogD (pH = 7.4) 3.0096595  Log P 3.0133405 
Molar Refractivity 55.156 cm3 Polarizability 22.53902 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
98-100 °C(lit.) expand Show data source
RTECS
DV4550000 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
95+% expand Show data source
97% expand Show data source
Linear Formula
C6H5C6H3(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 227811 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle