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3335-44-2 molecular structure
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2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 40461
Molecular Formular: C13H7F3N2O
Molecular Mass: 264.2026896
Monoisotopic Mass: 264.05104751
SMILES and InChIs

SMILES:
c1c([nH]c(=O)c(c1C(F)(F)F)C#N)c1ccccc1
Canonical SMILES:
N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKey:
OOVASHBTYQTRFA-UHFFFAOYSA-N

Cite this record

CBID:40461 http://www.chembase.cn/molecule-40461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Synonyms
1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile
6-Phenyl-3-cyano-4-trifluoromethyl-pyridyl-2-one
1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)3-pyridinecarbonitrile
6-苯基-3-氰基-4-三氟甲基-吡啶基-2-酮
1,2-二氢-2-羰基-6-苯基-4-(三氟甲基)3-吡啶甲腈
CAS Number
3335-44-2
MDL Number
MFCD00474273
PubChem SID
24881139
162045224
PubChem CID
2726227

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.798187  H Acceptors
H Donor LogD (pH = 5.5) 1.1508805 
LogD (pH = 7.4) 0.7998071  Log P 1.7344134 
Molar Refractivity 63.9965 cm3 Polarizability 22.457409 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
300 - 302 °C expand Show data source
300-302°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H7F3N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 586889 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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