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90-46-0 molecular structure
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9H-xanthen-9-ol

ChemBase ID: 75727
Molecular Formular: C13H10O2
Molecular Mass: 198.2173
Monoisotopic Mass: 198.06807956
SMILES and InChIs

SMILES:
OC1c2c(cccc2)Oc2ccccc12
Canonical SMILES:
OC1c2ccccc2Oc2c1cccc2
InChI:
InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
InChIKey:
JFRMYMMIJXLMBB-UHFFFAOYSA-N

Cite this record

CBID:75727 http://www.chembase.cn/molecule-75727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-xanthen-9-ol
IUPAC Traditional name
xanthydrol
Synonyms
NSC 4038
Xanthydrol solution
Xanthydrol
9-Hydroxyxanthene
9-Xanthenol
XANTHYDROL
Xanthanol
9-Hydroxyxanthenl
9-Xanthydrol
Xanthen-9-ol
Xanthydrol solution
9H-Xanthen-9-ol
9-Hydroxyxanthene
占吨氢醇 溶液
9-羟基呫吨
氧杂蒽醇
占吨醇
9-羟基吨氢醇
CAS Number
90-46-0
EC Number
201-996-1
MDL Number
MFCD00005057
Beilstein Number
10395
PubChem SID
24890173
24855221
162040645
24890172
PubChem CID
72861
Chemspider ID
65693
Wikipedia Title
Xanthydrol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.211562  H Acceptors
H Donor LogD (pH = 5.5) 2.5171776 
LogD (pH = 7.4) 2.5171769  Log P 2.5171776 
Molar Refractivity 57.3395 cm3 Polarizability 22.379759 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
methanol: soluble0.1 g/mL, clear expand Show data source
Apperance
White Solid expand Show data source
Melting Point
122-124 °C expand Show data source
122-126°C expand Show data source
123-125°C expand Show data source
124-126 °C (Goldberg) expand Show data source
124-127°C expand Show data source
127-128 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Density
0.83 g/mL at 20 °C expand Show data source
Storage Condition
0°C, Protect from light expand Show data source
Refrigerator expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive expand Show data source
RTECS
ZD5710000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 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
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
R42 R43 expand Show data source
Safety Statements
16-36/37-45 expand Show data source
S22 S36 S37 S45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301 + H311 + H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Concentration
~10% in methanol expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
~1% xanthone expand Show data source
Quality
for the detection of urea expand Show data source
Empirical Formula (Hill Notation)
C13H10O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02152268 external link
Colorimetric reagent for tryptophan.
Sigma Aldrich - 252573 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 95580 external link
Other Notes
Reagent for the determination of urea1
Toronto Research Chemicals - X743650 external link
Intermediate in the preparation of Propantheline Bromide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Used in the protection of thiols as their S-xanthenyl (Xan) thioethers, by reaction in the presence of TFA. The Xan group can also be cleaved using TFA in dichloromethane in the presence of triethylsilane as a cation scavenger, or with iodine in acetic acid: J. Org. Chem., 62, 3841 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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