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22580-55-8 molecular structure
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3-tribromane; tris(pyrrolidin-2-one)

ChemBase ID: 139921
Molecular Formular: C12H21Br3N3O3
Molecular Mass: 495.02544
Monoisotopic Mass: 491.91330255
SMILES and InChIs

SMILES:
C1CC(=O)NC1.C1CC(=O)NC1.C1CC(=O)NC1.Br[Br]Br
Canonical SMILES:
O=C1CCCN1.O=C1CCCN1.O=C1CCCN1.Br[Br]Br
InChI:
InChI=1S/3C4H7NO.Br3/c3*6-4-2-1-3-5-4;1-3-2/h3*1-3H2,(H,5,6);
InChIKey:
ZEXGBSDQKDMLBO-UHFFFAOYSA-N

Cite this record

CBID:139921 http://www.chembase.cn/molecule-139921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tribromane; tris(pyrrolidin-2-one)
IUPAC Traditional name
3-tribromane; tris(pyrrolidone)
Synonyms
PHT
Pyrrolidone hydrotribromide
吡咯烷酮 三溴化氢盐
CAS Number
22580-55-8
EC Number
245-100-7
MDL Number
MFCD10465407
PubChem SID
162234168
24849495
PubChem CID
6409634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
155209 external link Add to cart Please log in.
Data Source Data ID
PubChem 6409634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.745904  H Acceptors
H Donor LogD (pH = 5.5) -0.5796094 
LogD (pH = 7.4) -0.57960933  Log P -0.5796093 
Molar Refractivity 22.2579 cm3 Polarizability 8.598534 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) 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
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
(C4H7NO)3 · HBr3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 155209 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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