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MFCD00793407 molecular structure
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N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide

ChemBase ID: 40484
Molecular Formular: C11H13BrClNO
Molecular Mass: 290.58402
Monoisotopic Mass: 288.98690372
SMILES and InChIs

SMILES:
C(=O)(C(CCl)(C)C)Nc1cc(Br)ccc1
Canonical SMILES:
ClCC(C(=O)Nc1cccc(c1)Br)(C)C
InChI:
InChI=1S/C11H13BrClNO/c1-11(2,7-13)10(15)14-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey:
XZXWKWMZGAXZAT-UHFFFAOYSA-N

Cite this record

CBID:40484 http://www.chembase.cn/molecule-40484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide
IUPAC Traditional name
N-(3-bromophenyl)-3-chloro-2,2-dimethylpropanamide
Synonyms
N-(3-Bromophenyl)-3-chloro-2,2-dimethylpropanamide
MDL Number
MFCD00793407
PubChem SID
162045247
PubChem CID
2763520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.59691  H Acceptors
H Donor LogD (pH = 5.5) 3.853066 
LogD (pH = 7.4) 3.8530657  Log P 3.853066 
Molar Refractivity 67.0719 cm3 Polarizability 25.396254 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
108 - 110 °C expand Show data source
108-110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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