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90560-54-6 molecular structure
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N-(2-bromo-4-methylphenyl)-2-chloroacetamide

ChemBase ID: 27044
Molecular Formular: C9H9BrClNO
Molecular Mass: 262.53086
Monoisotopic Mass: 260.95560359
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)C)Br)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1Br)C
InChI:
InChI=1S/C9H9BrClNO/c1-6-2-3-8(7(10)4-6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKey:
FNUAOVLAPWPQET-UHFFFAOYSA-N

Cite this record

CBID:27044 http://www.chembase.cn/molecule-27044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-methylphenyl)-2-chloroacetamide
IUPAC Traditional name
N-(2-bromo-4-methylphenyl)-2-chloroacetamide
Synonyms
N-(2-Bromo-4-methylphenyl)-2-chloroacetamide
N-(2-Bromo-4-methyl-phenyl)-2-chloro-acetamide
CAS Number
90560-54-6
MDL Number
MFCD00709711
PubChem SID
160990351
PubChem CID
720578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 720578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.605308  H Acceptors
H Donor LogD (pH = 5.5) 3.030474 
LogD (pH = 7.4) 3.0304713  Log P 3.030474 
Molar Refractivity 58.3382 cm3 Polarizability 21.711283 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
169 - 171°C expand Show data source
Hydrophobicity(logP)
2.514 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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