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1007-15-4 molecular structure
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1-(3-bromo-4-fluorophenyl)ethan-1-one

ChemBase ID: 7394
Molecular Formular: C8H6BrFO
Molecular Mass: 217.0350432
Monoisotopic Mass: 215.95860503
SMILES and InChIs

SMILES:
c1(ccc(cc1Br)C(=O)C)F
Canonical SMILES:
CC(=O)c1ccc(c(c1)Br)F
InChI:
InChI=1S/C8H6BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey:
SZDWTGAORQQQGY-UHFFFAOYSA-N

Cite this record

CBID:7394 http://www.chembase.cn/molecule-7394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-4-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(3-bromo-4-fluorophenyl)ethanone
Synonyms
3′-Bromo-4′-fluoroacetophenone
3-bromo-4-fluoroacetophenone
3'-Bromo-4'-fluoroacetophenone
3'-Bromo-4'-fluoroacetophenone 97%
3'-Bromo-4'-fluoroacetophenone
1-(3-bromo-4-fluorophenyl)ethanone
3′-溴-4′-氟苯乙酮
3'-溴-4'-氟苯乙酮
CAS Number
1007-15-4
EC Number
213-750-0
MDL Number
MFCD00042466
Beilstein Number
3088698
PubChem SID
24860662
160970701
PubChem CID
70508

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.041536  H Acceptors
H Donor LogD (pH = 5.5) 2.442348 
LogD (pH = 7.4) 2.442348  Log P 2.442348 
Molar Refractivity 44.3 cm3 Polarizability 16.712227 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
52-57 °C(lit.) expand Show data source
53-55°C expand Show data source
55 - 57°C expand Show data source
55-57°C expand Show data source
Boiling Point
150°C/12mm expand Show data source
150°C/12mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
2.689 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
BrC6H3(F)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339679 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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