1-Phenyl-2-(phenylsulphonyl)ethan-1-one

HCID 76949

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Basic information

CAS: 3406-03-9
Standard SMILES: O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DREVPGKOIZVPQV-UHFFFAOYSA-N
Molecular formula: C14H12O3S
Average molar mass: 260.31 g/mol
Monoisotopic mass: 260.05071524

Names & identifiers

Preferred name: 1-Phenyl-2-(phenylsulphonyl)ethan-1-one
IUPAC: 2-(benzenesulfonyl)-1-phenylethanone
English name: 2-(PHENYLSULFONYL)ACETOPHENONE
Molecular formula: C14H12O3S
Molecular weight: 260.31

Names & synonyms

3406-03-91-Phenyl-2-(phenylsulfonyl)ethanone1-Phenyl-2-(phenylsulphonyl)ethan-1-oneDTXSID20187660NSC 2698EINECS 222-292-0NSC 63073RefChem:435559DTXCID80110151222-292-02-(Phenylsulfonyl)acetophenone2-Phenylsulfonylacetophenone

Show more names

TIMTEC-BB SBB009912(Phenylsulfonylacetyl)benzeneà-(benzenesulfonyl)acetophenone2-Oxo-2-phenylethylphenyl sulfoneALPHA-(PHENYLSULFONYL)ACETOPHENONE2-(Phenylsulfonyl)acetophenone,99%(2-Oxo-2-phenylethyl)phenyl sulfone

2-(benzenesulfonyl)-1-phenylethanone1-phenyl-2-(phenylsulfonyl)ethan-1-oneAcetophenone, 2-(phenylsulfonyl)-phenacylphenyl sulfonePhenacyl phenyl sulfone2-(benzenesulfonyl)-1-phenylethan-1-oneMFCD000250432-Benzenesulfonylacetophenone

Database identifiers

CAS: 3406-03-9
PubChem CID: 76949
DTXSID: DTXSID20187660
ChEMBL: CHEMBL379738
UNII: F6UD8QA2EG
EC Number: 222-292-0
Nikkaji: J113.743C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 368

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP1.86

Physicochemical properties

Melting point: 93 · 93-95 °C(lit.)
Boiling point: 373.57 °C · 373.57°C (rough estimate)
Density: 1.2959 · 1.2959 (rough estimate)
refractive index: 1.505 · 1.5050 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
solubility: soluble in Benzene
form: powder to crystal
color: White to Orange to Green
BRN: 1879574 · 1879574
CAS DataBase Reference: 3406 · 3406-03-9(CAS DataBase Reference)
FDA UNII: 6 UD8QA2EG · F6UD8QA2EG
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313