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1306339-92-3 molecular structure
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N-[(4-bromophenyl)methyl]-2-fluorobenzamide

ChemBase ID: 300502
Molecular Formular: C14H11BrFNO
Molecular Mass: 308.1456432
Monoisotopic Mass: 307.0008042
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)NCc1ccc(cc1)Br)F
Canonical SMILES:
Brc1ccc(cc1)CNC(=O)c1ccccc1F
InChI:
InChI=1S/C14H11BrFNO/c15-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)16/h1-8H,9H2,(H,17,18)
InChIKey:
UKGSVXFAJIEAEY-UHFFFAOYSA-N

Cite this record

CBID:300502 http://www.chembase.cn/molecule-300502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-bromophenyl)methyl]-2-fluorobenzamide
IUPAC Traditional name
N-[(4-bromophenyl)methyl]-2-fluorobenzamide
Synonyms
N-(4-Bromobenzyl)-2-fluorobenzamide
CAS Number
1306339-92-3
MDL Number
MFCD13473299

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.230352  H Acceptors
H Donor LogD (pH = 5.5) 3.6834898 
LogD (pH = 7.4) 3.6834893  Log P 3.6834898 
Molar Refractivity 72.4849 cm3 Polarizability 27.07812 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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