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34824-58-3 molecular structure
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2-(2-bromophenyl)-1,3-dioxolane

ChemBase ID: 88893
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O1C(c2ccccc2Br)OCC1
Canonical SMILES:
Brc1ccccc1C1OCCO1
InChI:
InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4,9H,5-6H2
InChIKey:
IWSGKSUCFVOWQU-UHFFFAOYSA-N

Cite this record

CBID:88893 http://www.chembase.cn/molecule-88893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-1,3-dioxolane
IUPAC Traditional name
2-(2-bromophenyl)-1,3-dioxolane
Synonyms
2-(2-Bromophenyl)-1,3-dioxolane
2-Bromobenzaldehyde ethylene acetal
2-Bromobenzaldehyde ethylene acetal
2-(2-Bromophenyl)-1,3-dioxolane
2-(2-溴苯基)-1,3-二氧戊环
2-溴苯甲醛乙烯醛
CAS Number
34824-58-3
EC Number
000-000-0
MDL Number
MFCD00155124
Beilstein Number
1284374
PubChem SID
24883895
162075790
PubChem CID
553534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7251527  LogD (pH = 7.4) 2.7251527 
Log P 2.7251527  Molar Refractivity 49.06 cm3
Polarizability 19.349463 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126-127°C/5mm expand Show data source
126-127°C/5mm expand Show data source
Flash Point
>121 °C expand Show data source
>121°C expand Show data source
>249.8 °F expand Show data source
Density
1.535 expand Show data source
1.535 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.568 expand Show data source
1.5680 expand Show data source
n20/D 1.569(lit.) expand Show data source
Storage Warning
Harmful/Light Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 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
Purity
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C9H9BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652652 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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