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120-80-9 molecular structure
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benzene-1,2-diol

ChemBase ID: 1983
Molecular Formular: C6H6O2
Molecular Mass: 110.11064
Monoisotopic Mass: 110.03677943
SMILES and InChIs

SMILES:
Oc1ccccc1O
Canonical SMILES:
Oc1ccccc1O
InChI:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKey:
YCIMNLLNPGFGHC-UHFFFAOYSA-N

Cite this record

CBID:1983 http://www.chembase.cn/molecule-1983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,2-diol
IUPAC Traditional name
catechol
1,2-dihydroxybenzene
Synonyms
Catechol
Oxyphenic Acid
Phthalhydroquinone
Phthalic Alcohol
Pyrocatechin
o-Benzenediol
o-Dihydroxybenzene
o-Dioxybenzene
o-Hydroquinone
o-Hydroxyphenol
o-Phenylenediol
NSC 1573
pyrocatechol
Catechol
Pyrocatechol
1,2-Benzenediol, 1,2-Dihydroxybenzene
CATECHOL
1,2-Dihydroxybenzene
Pyrocatechol
1,2-benzenediol
2-hydroxyphenol
1,2-dihydroxybenzene
1,2-Dihydroxybenzene
1,2-Benzenediol
1,2-二羟基苯
1,2-苯二酚
儿茶酚
邻苯二酚
邻苯二酚
CAS Number
120-80-9
EC Number
204-427-5
MDL Number
MFCD00002188
Beilstein Number
471401
Merck Index
147999
PubChem SID
24866940
24278346
24848193
24892626
160965438
46507748
PubChem CID
289
CHEMBL
280998
Chemspider ID
283
KEGG ID
C00090
Wikipedia Title
Catechol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.342309  H Acceptors
H Donor LogD (pH = 5.5) 1.3660531 
LogD (pH = 7.4) 1.3612154  Log P 1.3661152 
Molar Refractivity 30.0198 cm3 Polarizability 11.539352 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.74  LOG S -0.17 
Solubility (Water) 7.50e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
43 g/100 mL in water expand Show data source
461 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Powder expand Show data source
white solid expand Show data source
White Solid expand Show data source
white to faintly beige powder expand Show data source
Melting Point
100-103 °C(lit.) expand Show data source
101-106 °C expand Show data source
103-106 °C expand Show data source
104-106°C expand Show data source
104-106°C expand Show data source
104-107°C expand Show data source
105°C expand Show data source
Boiling Point
245 °C(lit.) expand Show data source
245.5°C expand Show data source
245-246°C expand Show data source
246°C expand Show data source
Flash Point
127 °C (closed cup) expand Show data source
127 °C expand Show data source
127°C(260°F) expand Show data source
260.6 °F expand Show data source
261 °F expand Show data source
Auto Ignition Point
510 °C expand Show data source
Density
1.344 g/cm3 at 15 °C expand Show data source
1.344 g/cm3, solid expand Show data source
1.370 expand Show data source
Vapor Pressure
.1 hPa at 35 °C expand Show data source
1 mmHg ( 75 °C) expand Show data source
10 mmHg ( 118.3 °C) expand Show data source
Vapor Density
3.8 (vs air) expand Show data source
Hydrophobicity(logP)
0.88 [HANSCH,C ET AL. (1995)] expand Show data source
pKa
9.5 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
UX1050000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1759 expand Show data source
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
21/22-36/38 expand Show data source
R:21/22-36/38 expand Show data source
R21/22, R36/38 expand Show data source
Safety Statements
22-26-37 expand Show data source
S:22-26-37 expand Show data source
s2, S22, S26, S37 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
2
expand Show data source
GHS Hazard statements
H301-H311-H315-H319 expand Show data source
H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
≥99% expand Show data source
≥99% (HPLC) expand Show data source
≥99.5% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
plant cell culture tested expand Show data source
Ignition Residue
≤0.01% (as SO4) expand Show data source
Purified By
sublimation expand Show data source
Linear Formula
C6H4-1,2-(OH)2 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101296 external link
Crystalline
Purity: 99%
DrugBank - DB02232 external link
Drug information: experimental
Sigma Aldrich - 430749 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 135011 external link
Packaging
100, 500 g in poly bottle
3, 5 kg in fiber drum
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - C9510 external link
Caution
暴露于空气和光线中时可能变色。
Sigma Aldrich - C3561 external link
Caution
暴露于空气和光线中时可能变色。

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ring-opening with O2 in the presence of CuCl, pyridine and methanol gives the monoester of cis,cis-muconic acid: Org. Synth. Coll., 8, 490 (1993).
  • • In the presence of catechol, carboxylic acids are reduced to alcohols by NaBH4: Tetrahedron, 48, 371 (1992).
  • • For an example of the use of catechol in the synthesis of crown ethers, see: Org. Synth. Coll., 6, 395 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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