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1009-22-9 molecular structure
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N-(2-bromo-4-fluorophenyl)acetamide

ChemBase ID: 11846
Molecular Formular: C8H7BrFNO
Molecular Mass: 232.0496832
Monoisotopic Mass: 230.96950407
SMILES and InChIs

SMILES:
c1(F)cc(Br)c(cc1)NC(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1Br)F
InChI:
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
InChIKey:
JAVSBNOXENOHEI-UHFFFAOYSA-N

Cite this record

CBID:11846 http://www.chembase.cn/molecule-11846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-fluorophenyl)acetamide
IUPAC Traditional name
N-(2-bromo-4-fluorophenyl)acetamide
Synonyms
2'-Bromo-4'-fluoroacetanilide
N-(2-Bromo-4-fluorophenyl)acetamide
2'-Bromo-4'-fluoroacetanilide
N-(2-BroMo-4-fluorophenyl)acetaMide
2'-Bromo-4'-fluoroacetanilide 97%
2′-Bromo-4′-fluoroacetanilide
2'-溴-4'-氟乙酰苯胺
2′-溴-4′-氟乙酰苯胺
CAS Number
1009-22-9
EC Number
000-000-0
MDL Number
MFCD00061118
Beilstein Number
2803940
PubChem SID
160975153
24863795
PubChem CID
688184

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.258785  H Acceptors
H Donor LogD (pH = 5.5) 2.1224108 
LogD (pH = 7.4) 2.12241  Log P 2.1224108 
Molar Refractivity 48.7602 cm3 Polarizability 17.8933 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
116-119°C expand Show data source
117-119 °C(lit.) expand Show data source
117-119°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 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
Risk Statements
22-36/37/38 expand Show data source
23/24/25-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CH3CONHC6H3(Br)F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 381217 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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