2-(4-Chlorophenyl)-3-oxopentanenitrile

HCID 3016971
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Basic information

CAS
55474-40-3
Standard SMILES
CCC(=O)C(C#N)c1ccc(Cl)cc1
InChIKey
NKRGJBDEEGULAN-UHFFFAOYSA-N
Molecular formula
C11H10ClNO
Average molar mass
207.65 g/mol
Monoisotopic mass
207.04509162

Names & identifiers

Preferred name
2-(4-Chlorophenyl)-3-oxopentanenitrile
IUPAC
2-(4-chlorophenyl)-3-oxopentanenitrile
English name
2-(4-chlorophenyl)-3-oxovaleronitrile
Molecular formula
C11H10ClNO
Molecular weight
207.66

Names & synonyms

55474-40-32-(4-chlorophenyl)-3-oxopentanenitrileEINECS 259-656-3T3A59YLW65UNII-T3A59YLW65DTXSID20970817PYRIMETHAMINE IMPURITY A [EP IMPURITY]VALERONITRILE, 2-(P-CHLOROPHENYL)-3-OXO-(2.XI.)-2-(4-CHLOROPHENYL)-3-OXOPENTANENITRILE4-CHLORO-.ALPHA.-(1-OXOPROPYL)BENZENEACETONITRILEBENZENEACETONITRILE, 4-CHLORO-.ALPHA.-(1-OXOPROPYL)-PYRIMETHAMINE IMPURITY A (EP IMPURITY)
Show more names
Prinomastat Impurity 121-Cyano-1-(p-chlorophenyl)-2-butanone2-(p-Chlorophenyl)-3-oxo-valeronitrile4-Chloro-ethylcarbonyl benzeneacetonitrileα-(4-Chlorophenyl)-α-propionylacetonitrile4-Chloro-α-(1-oxopropyl)-benzeneacetonitrile4-Chloro-a-(1-oxopropyl)-benzeneacetonitrile
RefChem:843814-Chloro-alpha-(1-oxopropyl)benzeneacetonitrileBenzeneacetonitrile, 4-chloro-alpha-(1-oxopropyl)-DTXCID601398343(2XI)-2-(4-CHLOROPHENYL)-3-OXOPENTANENITRILE259-656-32-(4-Chlorophenyl)-3-oxovaleronitrilea-(4-Chlorophenyl)-a-propionylacetonitrile

Database identifiers

CAS
55474-40-3
PubChem CID
3016971
DTXSID
DTXSID20970817
UNII
T3A59YLW65
EC Number
259-656-3
Nikkaji
J267.004F

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
40.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
14

Physicochemical properties

Melting point
50 · 50 - 53°C
storage temp.
-20 °C · -20°C Freezer
solubility
Chloroform (Slightly, Sonicated), Methanol (Slightly)
form
Solid
color
White to Brown
CAS DataBase Reference
55474 · 55474-40-3

Chemistry & industry

Applications

UsesPyrimethamine intermediate.

Upstream & downstream products

Suppliers9 total

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]

Related reactions

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Compound notes

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