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6099-90-7 molecular structure
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benzene-1,3,5-triol dihydrate

ChemBase ID: 102692
Molecular Formular: C6H10O5
Molecular Mass: 162.1406
Monoisotopic Mass: 162.05282342
SMILES and InChIs

SMILES:
O.O.Oc1cc(O)cc(O)c1
Canonical SMILES:
Oc1cc(O)cc(c1)O.O.O
InChI:
InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
InChIKey:
MPYXTIHPALVENR-UHFFFAOYSA-N

Cite this record

CBID:102692 http://www.chembase.cn/molecule-102692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,3,5-triol dihydrate
IUPAC Traditional name
phloroglucinol dihydrate
Synonyms
1,3,5-Benzenetriol
3,5-Dihydroxyphenol
5-Oxyresorcinol
sym-Trihydroxybenze
1,3,5-Trihydroxybenzene
PHLOROGLUCINOL DIHYDRATE
Phloroglucinol dihydrate
1,3,5-Trihydroxybenzene dihydrate
Benzene-1,3,5-triol dihydrate
1,3,5-Trihydroxybenzene dihydrate
Phloroglucinol dihydrate
间苯三酚 二水合物
1,3,5-三羟基苯 二水合物
间苯三酚 二水合物
间苯三酚二水合物
CAS Number
6099-90-7
EC Number
203-611-2
MDL Number
MFCD00149090
Beilstein Number
5109263
Merck Index
147328
PubChem SID
24898456
162088498
PubChem CID
80196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.126325  H Acceptors
H Donor LogD (pH = 5.5) 1.0624478 
LogD (pH = 7.4) 1.0545149  Log P 1.0625498 
Molar Refractivity 32.0007 cm3 Polarizability 12.179353 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214-217°C expand Show data source
218°C expand Show data source
218-221 °C (A)(lit.) expand Show data source
219-222 °C expand Show data source
221-224 °C expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Protect from light expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
DC4662500 expand Show data source
SY1050000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 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
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36/37/38 expand Show data source
R:25 expand Show data source
Safety Statements
26-37 expand Show data source
S:28-36/37/39-45-53 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.05% (as SO4) expand Show data source
Linear Formula
C6H3(OH)3 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - P38005 external link
Application
In microscopy as a decalcifier of bone specimens. Reagent for pentoses, pentosans and aldehydes.
Packaging
25, 100 g in glass bottle
MP Biomedicals - 02102640 external link
Dihydrate
Crystalline
A reagent for pentoses, pentosans and aldehydes. Also used as a bone decalcifier in microscopy specimens.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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