4-(Methylsulfonyl)benzaldehyde (HCID 220376)

Names & identifiers

Preferred name: 4-(Methylsulfonyl)benzaldehyde
IUPAC: 4-methylsulfonylbenzaldehyde
English name: 4-Methylsulphonyl benzaldehyde
Molecular formula: C8H8O3S
Molecular weight: 184.21

Names & synonyms

4-(methylsulfonyl)benzaldehydeDTXSID00277593RefChem:97498DTXCID90228751674-175-25398-77-64-methylsulfonylbenzaldehyde4-methylsulphonyl benzaldehyde4-methanesulfonylbenzaldehyde4-methanesulfonyl-benzaldehydeMFCD002164854-methylsulfonyl-benzaldehyde

Show more names

4-MesylbenzaldehydeTIMTEC-BB SBB0055724-Methylsulphonyl be4-Methylsulphonyl benehydeP-MethylsufonylBenzaldehyde4-(Methylsulfonyl)benaldehydeOf thiaMphenicol benzaldehyde4-Formylphenyl methyl sulphonep-methylsulphonyl benzaldehyde

4-(methylsulphonyl)benzaldehydep-methylsulfonylbenzaldehyde4-methylsulphonylbenzaldehydeBENZALDEHYDE, 4-(METHYLSULFONYL)-NSC30114-Formylphenyl Methyl Sulfone; 4-Methanesulfonylbenzaldehyde; Methyl 4-Formylphenyl Sulfone; NSC 3011; p-(Methylsulfonyl)benzaldehydep-methylsulfonyl-benzaldehyde4-methylsulfonyl benzaldehyde

Database identifiers

CAS: 5398-77-6
PubChem CID: 220376
DTXSID: DTXSID00277593
ChEMBL: CHEMBL5565016
EC Number: 674-175-2
Nikkaji: J64.467F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 242

Physicochemical properties

Melting point: 155 · 155-161 °C
Boiling point: 288.16 °C · 288.16°C (rough estimate)
Density: 1.3761 · 1.3761 (rough estimate)
refractive index: 1.5151 · 1.5151 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform, Methanol
form: Crystalline Powder or Crystals
color: Light yellow-beige to light brown
Stability: Hygroscopic
InChI: InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey: PSVPUHBSBYJSMQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(S(C)(=O)=O)C=C1
CAS DataBase Reference: 5398 · 5398-77-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25-26
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)；STOT SE 3 (66.7%)

Safety data

wgk: WGK 3
hs_code: 29130000
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Description4-Methylsulfonyl benzaldehyde is an organic compound that can be synthesized by a number of different methods. It is soluble in water and has a melting point of about 212 degrees Celsius. It has been shown to have anti-cancer properties, as well as inhibitory effects on Cox-2 enzyme, which is involved in inflammation.

Uses4-(Methylsulfonyl)benzaldehyde has been used in the preparation of arylidene-thiazolidinedione derivatives for the treatment of type 2 diabetes.