CAS 14763-61-2 3-(Methylsulfonyl)phenol (HCID 637556)

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Basic information

CAS: 14763-61-2
Standard SMILES: CS(=O)(=O)c1cccc(O)c1
InChIKey: MRZXZRGNTXHLKA-UHFFFAOYSA-N
Molecular formula: C7H8O3S
Average molar mass: 172.2 g/mol
Monoisotopic mass: 172.01941512

Names & identifiers

Preferred name: 3-(Methylsulfonyl)phenol
IUPAC: 3-methylsulfonylphenol
English name: 3-Mesylphenol
Molecular formula: C7H8O3S
Molecular weight: 172.2

Names & synonyms

3-(methylsulfonyl)phenol14763-61-2phenol, 3-(methylsulfonyl)-DTXSID40348453RefChem:92679DTXCID70299525BENZENE,1-HYDROXY,3-METHYLSULFONYL PHENOL,3-METHYLSULFONYLInChI=1/C7H8O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,8H,1H3-methanesulfonylphenol3-METHANESULFONYL-PHENOL3-methylsulfonylphenolMFCD11839805

Show more names

Phenol, m-(methylsulfonyl)-3-Methanesulfonylphenol; Methyl m-hydroxyphenyl sulfone3-Mesylphenol3-(Methanesulfonyl)phenolSCHEMBL35222SCHEMBL2642596SCHEMBL5136162SCHEMBL29577268

Database identifiers

CAS: 14763-61-2
PubChem CID: 637556
DTXSID: DTXSID40348453
EC Number: 828-227-8
Nikkaji: J135.918E

Properties

Computed structural properties

XLogP: 0.5
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: 214

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:9.33 (25°C)
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.