Home > Compound List > Compound details
883801-90-9 molecular structure
click picture or here to close

2-(3-bromophenyl)-N-tert-butylacetamide

ChemBase ID: 87805
Molecular Formular: C12H16BrNO
Molecular Mass: 270.16554
Monoisotopic Mass: 269.04152614
SMILES and InChIs

SMILES:
Brc1cccc(c1)CC(=O)NC(C)(C)C
Canonical SMILES:
O=C(NC(C)(C)C)Cc1cccc(c1)Br
InChI:
InChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey:
SAYMAMMCRGZMPA-UHFFFAOYSA-N

Cite this record

CBID:87805 http://www.chembase.cn/molecule-87805.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-N-tert-butylacetamide
IUPAC Traditional name
2-(3-bromophenyl)-N-tert-butylacetamide
Synonyms
2-(3-Bromophenyl)-N-tert-butylacetamide 98%
CAS Number
883801-90-9
MDL Number
MFCD02666610
PubChem SID
162074845
PubChem CID
3559735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3539 external link Add to cart Please log in.
Data Source Data ID
PubChem 3559735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.733849  H Acceptors
H Donor LogD (pH = 5.5) 2.8504398 
LogD (pH = 7.4) 2.8504398  Log P 2.8504398 
Molar Refractivity 65.5129 cm3 Polarizability 25.321383 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
104-107°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle