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10342-83-3 molecular structure
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1-(4-bromophenyl)propan-1-one

ChemBase ID: 73822
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
Brc1ccc(cc1)C(=O)CC
Canonical SMILES:
CCC(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey:
UOMOSYFPKGQIKI-UHFFFAOYSA-N

Cite this record

CBID:73822 http://www.chembase.cn/molecule-73822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)propan-1-one
IUPAC Traditional name
1-(4-bromophenyl)propan-1-one
Synonyms
1-(4-Bromophenyl)propan-1-one
4'-Bromopropiophenone
4′-Bromopropiophenone
4'-Bromopropiophenone
4′-溴苯丙酮
4'-溴苯丙酮
CAS Number
10342-83-3
EC Number
233-745-7
MDL Number
MFCD00000106
Beilstein Number
1210311
PubChem SID
24892033
162038741
PubChem CID
66312

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.646166  H Acceptors
H Donor LogD (pH = 5.5) 3.000182 
LogD (pH = 7.4) 3.000182  Log P 3.000182 
Molar Refractivity 48.7105 cm3 Polarizability 18.675259 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-47 °C(lit.) expand Show data source
45-47°C expand Show data source
45-47°C expand Show data source
Boiling Point
129-131°C/7mm expand Show data source
138-140 °C/14 mmHg(lit.) expand Show data source
138-140°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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-H315-H317-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
BrC6H4COC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B79706 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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