CAS 14763-60-1 4-(Methylsulfonyl)phenol (HCID 123350)

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Basic information

CAS: 14763-60-1
Standard SMILES: CS(=O)(=O)c1ccc(O)cc1
InChIKey: KECCFSZFXLAGJS-UHFFFAOYSA-N
Molecular formula: C7H8O3S
Average molar mass: 172.2 g/mol
Monoisotopic mass: 172.01941529

Names & identifiers

Preferred name: 4-(Methylsulfonyl)phenol
IUPAC: 4-methylsulfonylphenol
English name: 4-(Methylsulfonyl)phenol
Molecular formula: C7H8O3S
Molecular weight: 172.2

Names & synonyms

4-(Methylsulfonyl)phenol4-Hydroxyphenyl methyl sulfonePhenol, p-(methylsulfonyl)-p-(Methylsulfonyl)phenolp-Hydroxyphenyl methyl sulfone4-(methanesulfonyl)phenolUNII-F7BIF7ZQJ9F7BIF7ZQJ9P-(METHANESULFONYL)PHENOLDTXSID80163763BENZENE,1-HYDROXY,4-METHYLSULFONYL (PHENOL,4-METHYLSULFONYL)RefChem:97500

Show more names

4-METHYLSULPHONYLPHENOL4-Mesylphenol4-Methylsulfonylphenp-Methylsulphonylphenol4-(methylsulfonyl)-phenop-(methylsulfonyl)-pheno

DTXCID6086254632-596-9InChI=1/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H14763-60-14-methylsulfonylphenolphenol, 4-(methylsulfonyl)-4-methanesulfonylphenol4-Methanesulfonyl-phenol

Database identifiers

CAS: 14763-60-1
PubChem CID: 123350
DTXSID: DTXSID80163763
ChEMBL: CHEMBL66861
UNII: F7BIF7ZQJ9
EC Number: 632-596-9
Nikkaji: J135.917G

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 206

Physicochemical properties

Melting point: 90 · 90-95 °C
Boiling point: 272.52 °C · 272.52°C (rough estimate)
Density: 1.3692 · 1.3692 (rough estimate)
refractive index: 1.5151 · 1.5151 (estimate)
RTECS: 1530000 · SM1530000
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO, Methanol
form: Powder
pka: 1 · pK1:7.83 (25°C)
color: Tan to pink-brown
Water Solubility: slight
BRN: 1866322 · 1866322
LogP: 0.886 · 0.886 (est)
CAS DataBase Reference: 14763 · 14763-60-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 BIF7ZQJ9 · F7BIF7ZQJ9

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (14.9%)；Eye Irrit. 2 (100%)；STOT SE 3 (14.9%)

Safety data

wgk: 3
hs_code: 29309090
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-26
Hazard statements: H303-H315-H335-H319
Precautionary statements: P280g-P264-P280-P305+P351+P338+P337+P313-P305+P351+P338

Chemistry & industry

Applications

Uses4-(Methylsulfonyl)phenol is a reagent in the synthesis of pyrazolo[3,4-d]pyrimidine derivatives as GPR119 agonists. Also a reagent in the synthesis of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators.