CAS 170492-47-4 1-Hydroxy-6-methylsulfonylindole (HCID 703538)

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Basic information

CAS: 170492-47-4
Standard SMILES: CS(=O)(=O)c1ccc2ccn(O)c2c1
InChIKey: DSXUTUMPWBBNSD-UHFFFAOYSA-N
Molecular formula: C9H9NO3S
Average molar mass: 211.24 g/mol
Monoisotopic mass: 211.03031432

Names & identifiers

Preferred name: 1-Hydroxy-6-methylsulfonylindole
IUPAC: 1-hydroxy-6-methylsulfonylindole
English name: 1-Hydroxy-6-(methylsulfonyl)indole
Molecular formula: C9H9NO3S
Molecular weight: 211.24

Names & synonyms

170492-47-41-hydroxy-6-methylsulfonylindoleDTXSID40351563RefChem:230894DTXCID703026296-(Methylsulfonyl)-1H-indol-1-ol1-Hydroxy-6-(methylsulfonyl)indole6-methanesulfonyl-1H-indol-1-olMFCD002164826-(methylsulfonyl)indol-1-ol1-Hydroxy-6-(methylsulphonyl)-1H-indole1-hydroxy-6-methylsulphonylindole

Show more names

LABOTEST-BB LT004412861-Hydroxy-6-methylsulphonylindole,95%1-Hydroxy-6-(methylsulfonyl)-1H-indole1H-Indole, 1-hydroxy-6-(methylsulfonyl)-1-Hydroxy-6-(methylsulphonyl)-1H-indole 95+%

Oprea1_4939086-Methanesulfonyl-indol-1-olSCHEMBL2212769CHEMBL4520175DSXUTUMPWBBNSD-UHFFFAOYSA-NHMS1667C141-hydroxy-6-(methylsulphonyl)indole6-(Methanesulfonyl)-1H-indol-1-ol

Database identifiers

CAS: 170492-47-4
PubChem CID: 703538
DTXSID: DTXSID40351563
ChEMBL: CHEMBL4520175
EC Number: 674-200-7
Nikkaji: J2.276.759C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 67.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 309

Physicochemical properties

Melting point: 174 · 174-176 °C
Boiling point: 513.8 · 513.8±56.0 °C(Predicted)
Density: 1.3599 · 1.3599 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
storage temp.: 2 · 2-8°C
pka: 12.55 · 12.55±0.58(Predicted)
CAS DataBase Reference: 170492 · 170492-47-4(CAS DataBase Reference)
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 501 · P501-P273-P391
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25-26
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

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