CAS 6302-02-9 1-(Pyridin-2-yl)propan-2-one (HCID 95910)

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Basic information

CAS: 6302-02-9
Standard SMILES: CC(=O)Cc1ccccn1
InChIKey: TZTXTIBZSSSFDI-UHFFFAOYSA-N
Molecular formula: C8H9NO
Average molar mass: 135.16 g/mol
Monoisotopic mass: 135.06841391

Names & identifiers

Preferred name: 1-(Pyridin-2-yl)propan-2-one
IUPAC: 1-pyridin-2-ylpropan-2-one
English name: 1-PYRIDIN-2-YL-PROPAN-2-ONE
Molecular formula: C8H9NO
Molecular weight: 135.16

Names & synonyms

1-(Pyridin-2-Yl)Propan-2-OneRefChem:428529804-798-91-Pyridin-2-yl-propan-2-one6302-02-91-pyridin-2-ylpropan-2-one(2-Pyridyl)acetone2-Pyridylacetone2-Acetonylpyridine1-PYRIDIN-2-YLACETONE1-(2-Pyridyl)acetone2-Picolyl methyl ketone

Show more names

2-picolylmethylketoneCHEMBRDG-BB 4301932Milrinone impurity Z121-(2-pyridyl)-2-propanon1-(2-pyridyl)propan-2-one

MFCD000927172-Propanone, 1-(2-pyridyl)-2-PROPANONE, 1-(2-PYRIDINYL)-2-Propanone, 1-(2-pyridinyl)2-Propanone, 1-(2(1H)-pyridinylidene)- (9CI)1-(2-PYRIDINYL)-2-PROPANONE1-(2-Pyridyl)-2-propanoneNSC42754

Database identifiers

CAS: 6302-02-9
PubChem CID: 95910
DTXSID: DTXSID50212277
EC Number: 804-798-9
Nikkaji: J544.317B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 122

Physicochemical properties

Boiling point: 175 · 175-180℃ (2.50 Torr)
Density: 1.046 · 1.046±0.06 g/cm3 (20℃ 760 Torr)
refractive index: 1.531 · 1.5310 (589.3 nm 20℃)
Flash point: 85.7 · 85.7±27.8℃
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Sparingly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
pka: 4.2 · 4.20±0.12(Predicted)
color: Orange to Very Dark Red
InChI: InChI=1S/C8H9NO/c1-7(10)6-8-4-2-3-5-9-8/h2-5H,6H2,1H3
InChIKey: TZTXTIBZSSSFDI-UHFFFAOYSA-N
SMILES: C(C1=NC=CC=C1)C(=O)C
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07