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70110-38-2 molecular structure
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2-bromo-N-(1-phenylethyl)acetamide

ChemBase ID: 56107
Molecular Formular: C10H12BrNO
Molecular Mass: 242.11238
Monoisotopic Mass: 241.01022601
SMILES and InChIs

SMILES:
C(C(=O)NC(c1ccccc1)C)Br
Canonical SMILES:
BrCC(=O)NC(c1ccccc1)C
InChI:
InChI=1S/C10H12BrNO/c1-8(12-10(13)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey:
RNCXLSVGMXDLOZ-UHFFFAOYSA-N

Cite this record

CBID:56107 http://www.chembase.cn/molecule-56107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(1-phenylethyl)acetamide
IUPAC Traditional name
2-bromo-N-(1-phenylethyl)acetamide
Synonyms
2-Bromo-N-(1-phenylethyl)acetamide
CAS Number
70110-38-2
MDL Number
MFCD05624926
PubChem SID
162060870
PubChem CID
10776520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10776520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.0641  H Acceptors
H Donor LogD (pH = 5.5) 2.057275 
LogD (pH = 7.4) 2.057274  Log P 2.057275 
Molar Refractivity 56.1307 cm3 Polarizability 21.587778 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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