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351-30-4 molecular structure
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N-(4-bromo-3-fluorophenyl)acetamide

ChemBase ID: 99592
Molecular Formular: C8H7BrFNO
Molecular Mass: 232.0496832
Monoisotopic Mass: 230.96950407
SMILES and InChIs

SMILES:
N(c1cc(c(cc1)Br)F)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)F)Br
InChI:
InChI=1S/C8H7BrFNO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
InChIKey:
GAQUWJRFYLETKX-UHFFFAOYSA-N

Cite this record

CBID:99592 http://www.chembase.cn/molecule-99592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-3-fluorophenyl)acetamide
IUPAC Traditional name
N-(4-bromo-3-fluorophenyl)acetamide
Synonyms
4'-Bromo-3'-fluoroacetanilide
N-(4-Bromo-3-fluorophenyl)acetamide
4'-Bromo-3'-fluoroacetanilide
4'-溴-3'-氟乙酰苯胺
CAS Number
351-30-4
MDL Number
MFCD00672937
PubChem SID
162085855
PubChem CID
2773316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.755074  H Acceptors
H Donor LogD (pH = 5.5) 2.1224108 
LogD (pH = 7.4) 2.1224105  Log P 2.1224108 
Molar Refractivity 48.7602 cm3 Polarizability 17.895506 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
149-152°C expand Show data source
149-152°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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