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338405-54-2 molecular structure
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2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile

ChemBase ID: 40980
Molecular Formular: C12H7BrClN3
Molecular Mass: 308.56108
Monoisotopic Mass: 306.95118692
SMILES and InChIs

SMILES:
C(c1c(Br)cccc1)(c1nnc(cc1)Cl)C#N
Canonical SMILES:
N#CC(c1ccccc1Br)c1ccc(nn1)Cl
InChI:
InChI=1S/C12H7BrClN3/c13-10-4-2-1-3-8(10)9(7-15)11-5-6-12(14)17-16-11/h1-6,9H
InChIKey:
ONAWCCQCISRDPI-UHFFFAOYSA-N

Cite this record

CBID:40980 http://www.chembase.cn/molecule-40980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile
IUPAC Traditional name
2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile
Synonyms
2-(2-bromophenyl)-2-(6-chloro-3-pyridazinyl)acetonitrile
2-(2-Bromophenyl)-2-(6-chloro-3-pyridazinyl)-acetonitrile
CAS Number
338405-54-2
MDL Number
MFCD00173449
PubChem SID
162045743
PubChem CID
6409734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6409734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.769411  H Acceptors
H Donor LogD (pH = 5.5) 3.1270921 
LogD (pH = 7.4) 3.125266  Log P 3.1271157 
Molar Refractivity 71.8377 cm3 Polarizability 26.458609 Å3
Polar Surface Area 49.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 129 °C expand Show data source
127-129°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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