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645-96-5 molecular structure
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645-96-5 molecular structure
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benzeneselenol

ChemBase ID: 126075
Molecular Formular: C6H6Se
Molecular Mass: 157.07184
Monoisotopic Mass: 157.96347119
SMILES and InChIs

SMILES:
 [SeH]c1ccccc1
Canonical SMILES:
 [SeH]c1ccccc1
InChI:
 InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey:
 WDODWFPDZYSKIA-UHFFFAOYSA-N

Cite this record

CBID:126075 http://www.chembase.cn/molecule-126075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzeneselenol
IUPAC Traditional name
benzeneselenol
Synonyms
Selenaphenol
selenophenol
phenylselenol
Benzeneselenol
Benzeneselenol
Benzeneselenol
Phenylselenol
苯硒酚
苯硒醇
CAS Number
645-96-5
EC Number
211-457-2
MDL Number
MFCD00000001
Beilstein Number
385715
PubChem SID
24847688
162220416
24863368
PubChem CID
69530
6327608
Chemspider ID
62734
Wikipedia Title
Benzeneselenol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 375152 external link Add to cart 12595 external link Add to cart
Alfa Aesar A12876 external link Add to cart
Wikipedia Benzeneselenol external link
PubChem 6327608 external link
Data Source Data ID Price
Sigma Aldrich
375152 external link Add to cart Please log in.
12595 external link Add to cart Please log in.
Alfa Aesar
A12876 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Benzeneselenol external link
PubChem 6327608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.638429  H Acceptors 1 
H Donor 1  LogD (pH = 5.5) 1.4552318 
LogD (pH = 7.4) 1.714268  Log P 1.4235 
Molar Refractivity 39.3892 cm3 Polarizability 10.230614 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds 0 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
most organic solvents expand Show data source
slightly in water expand Show data source
Apperance
colorless liquid expand Show data source
gold-yellow liquid expand Show data source
Boiling Point
71-72 °C (18 mm Hg) expand Show data source
71-72 °C/18 mmHg(lit.) expand Show data source
71-72°C/18mm expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
70°C(158°F) expand Show data source
Density
1.479 expand Show data source
1.479 g/cm3 expand Show data source
1.479 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6120 expand Show data source
1.616 expand Show data source
n20/D 1.616(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
UN3440 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23/25-33-50/53 expand Show data source
R23/25-R33-R50/53 expand Show data source
Safety Statements
20/21-28-45-60-61 expand Show data source
S20/21-S28-S45-S60-S61 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
toxic expand Show data source
GHS Hazard statements
H301-H331-H373-H400-H410-H227 expand Show data source
H301-H331-H373-H410 expand Show data source
GHS Precautionary statements
P210-P260-P301+P310-P321-P405-P501A expand Show data source
P261-P273-P301 + P310-P311-P501 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
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
90+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5SeH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - Benzeneselenol external link
Sigma Aldrich - 375152 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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