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120512-36-9 molecular structure
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2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

ChemBase ID: 162991
Molecular Formular: C12H14BrN
Molecular Mass: 252.15026
Monoisotopic Mass: 251.03096145
SMILES and InChIs

SMILES:
c1c(cc(cc1C(C)(C)C#N)CBr)C
Canonical SMILES:
N#CC(c1cc(CBr)cc(c1)C)(C)C
InChI:
InChI=1S/C12H14BrN/c1-9-4-10(7-13)6-11(5-9)12(2,3)8-14/h4-6H,7H2,1-3H3
InChIKey:
QTVAXNLZYOIFER-UHFFFAOYSA-N

Cite this record

CBID:162991 http://www.chembase.cn/molecule-162991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
IUPAC Traditional name
2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
Synonyms
2-(3-Bromomethyl-5-methylphenyl)-2-methylpropionitrile
3-(Bromomethyl)-α,α,5-trimethyl-benzeneacetonitrile
CAS Number
120512-36-9
PubChem SID
162257126
PubChem CID
17769386

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B685860 external link Add to cart
PubChem 17769386 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 17769386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0541024  LogD (pH = 7.4) 4.0541024 
Log P 4.0541024  Molar Refractivity 63.312 cm3
Polarizability 23.752222 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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