CAS 5000-44-2 Phenylsulfonylacetone (HCID 735827)

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Basic information

CAS: 5000-44-2
Standard SMILES: CC(=O)CS(=O)(=O)c1ccccc1
InChIKey: YBLGSNMIIPIRFC-UHFFFAOYSA-N
Molecular formula: C9H10O3S
Average molar mass: 198.24 g/mol
Monoisotopic mass: 198.03506518

Names & identifiers

Preferred name: Phenylsulfonylacetone
IUPAC: 1-(benzenesulfonyl)propan-2-one
English name: Benzenesulfonylacetone
Molecular formula: C9H10O3S
Molecular weight: 198.24

Names & synonyms

5000-44-2PhenylsulfonylacetoneDTXSID50352849RefChem:1095060DTXCID103039131-(phenylsulfonyl)propan-2-onebenzenesulfonylacetone1-(benzenesulfonyl)propan-2-oneMFCD000477941-(phenylsulfonyl)acetone1-(Phenylsulfonyl)-2-propanonePHENYL SULFONYL ACETONE

Show more names

AKOS BC-3142(benesulphonylacetone)BENZENESULPHONYLACETONE(PHENYLSULPHONYL)ACETONEPhenylsulfonylacetone 97%Phenylsulfonylacetone,98%Benzenesulfonylacetone,97%

phenylsulphonylacetonebenzenesulfonyl acetone2-Propanone, 1-(phenylsulfonyl)-Phenylsulfonylacetone, 97%2-Propanone, (phenylsulfonyl)-STK801577AKOS000272809SDCCGMLS-0064564.P001

Database identifiers

CAS: 5000-44-2
PubChem CID: 735827
DTXSID: DTXSID50352849
ChEMBL: CHEMBL4454110
Nikkaji: J462.369J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 268

Physicochemical properties

Melting point: 55 · 55-59 °C (lit.)
Boiling point: 170 °C · 170 °C(Press: 0.1 Torr)
Density: 1.228 · 1.228±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
form: solid
BRN: 640928 · 640928
InChI: 1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey: YBLGSNMIIPIRFC-UHFFFAOYSA-N
SMILES: CC(=O)CS(=O)(=O)c1ccccc1
CAS DataBase Reference: 5000 · 5000-44-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29309090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications

UsesPhenylsulfonylacetone may be used in the synthesis of 2,3,5-trisubstituted furans.

General DescriptionPhenylsulfonylacetone is an active methylene compound. It undergoes asymmetric reduction in the presence of fermenting bakers′ yeast to afford (S)-(+)-2-hydroxypropyl phenyl suIfone.