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1283105-08-7 molecular structure
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N-[(4-bromophenyl)methyl]-2-chlorobenzamide

ChemBase ID: 300620
Molecular Formular: C14H11BrClNO
Molecular Mass: 324.60024
Monoisotopic Mass: 322.97125366
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)NCc1ccc(cc1)Br)Cl
Canonical SMILES:
Brc1ccc(cc1)CNC(=O)c1ccccc1Cl
InChI:
InChI=1S/C14H11BrClNO/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:
GGQXAXJYSKFTOB-UHFFFAOYSA-N

Cite this record

CBID:300620 http://www.chembase.cn/molecule-300620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-bromophenyl)methyl]-2-chlorobenzamide
IUPAC Traditional name
N-[(4-bromophenyl)methyl]-2-chlorobenzamide
Synonyms
N-(4-Bromobenzyl)-2-chlorobenzamide
CAS Number
1283105-08-7
MDL Number
MFCD16386278

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.574216  H Acceptors
H Donor LogD (pH = 5.5) 4.1448326 
LogD (pH = 7.4) 4.144832  Log P 4.1448326 
Molar Refractivity 77.0733 cm3 Polarizability 29.258085 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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