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167024-66-0 molecular structure
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2-amino-2-(4-bromophenyl)acetonitrile

ChemBase ID: 254951
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
N#CC(c1ccc(cc1)Br)N
Canonical SMILES:
NC(c1ccc(cc1)Br)C#N
InChI:
InChI=1S/C8H7BrN2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8H,11H2
InChIKey:
LHCFHIRBHKYBFK-UHFFFAOYSA-N

Cite this record

CBID:254951 http://www.chembase.cn/molecule-254951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-bromophenyl)acetonitrile
IUPAC Traditional name
2-amino-2-(4-bromophenyl)acetonitrile
Synonyms
amino(4-bromophenyl)acetonitrile
CAS Number
167024-66-0
MDL Number
MFCD09730696
PubChem SID
164310861
PubChem CID
12140599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-30899 external link Add to cart Please log in.
Data Source Data ID
PubChem 12140599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.879529  H Acceptors
H Donor LogD (pH = 5.5) 1.0469778 
LogD (pH = 7.4) 1.6010814  Log P 1.6156553 
Molar Refractivity 46.9634 cm3 Polarizability 18.157255 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
57 - 59°C expand Show data source
Hydrophobicity(logP)
1.224 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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