2-(Phenylsulfonyl)ethanol

HCID 30202

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20611-21-6
Standard SMILES: O=S(=O)(CCO)c1ccccc1
InChIKey: PQVYYVANSPZIKE-UHFFFAOYSA-N
Molecular formula: C8H10O3S
Average molar mass: 186.23 g/mol
Monoisotopic mass: 186.03506535

Names & identifiers

Preferred name: 2-(Phenylsulfonyl)ethanol
IUPAC: 2-(benzenesulfonyl)ethanol
English name: 2-(PHENYLSULFONYL)ETHANOL
Molecular formula: C8H10O3S
Molecular weight: 186.23

Names & synonyms

2-(Phenylsulfonyl)ethanolETHANOL, 2-(PHENYLSULFONYL)-BRN 1952741Phenyl-2-hydroxyethyl sulfoneDTXSID901746234-06-00-01494 (Beilstein Handbook Reference)RefChem:84866DTXCID0097114626-035-7PQVYYVANSPZIKE-UHFFFAOYSA-N20611-21-62-(Benzenesulfonyl)ethanol

Show more names

2-(Phenylsulfobyl)Ethanol2-(phenylsulfonyl)-ethano2-Hydroxyethylphenyl sulfone2-(Phenylsulfonyl)ethanol,97%Phenyl(2-hydroxyethyl) sulfone

2-benzenesulfonyl-ethanolFenyl-2-hydroxyethylsulfon2-(phenylsulphonyl)ethanolMFCD001341792-Phenylsulfonylethanol2-(Benzenesulfonyl)Ethan-1-Ol2-(phenylsulfonyl) ethanol2-(Phenylsulfonyl)-ethanol

Database identifiers

CAS: 20611-21-6
PubChem CID: 30202
DTXSID: DTXSID90174623
EC Number: 626-035-7
Nikkaji: J34.769H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 121.5 °C · 121.5 °C
Boiling point: 177 °C · 177 °C (2 mmHg)
Density: 1.557 g/mL · 1.557 g/mL at 25 °C(lit.)
refractive index: 1.554 · 1.554-1.556
Flash point: 113 °C · 113 °C
pka: 13.26 · 13.26±0.10(Predicted)
Specific Gravity: 1.557 · 1.557
CAS DataBase Reference: 20611 · 20611-21-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-36/37/39-36
WGK Germany: 3 · 3
RTECS: 2300000 · KM2300000
HS Code: 29309099 · 29309099
Toxicity: 50 orl-rat: · LD50 orl-rat: 5830 mg/kg 28ZPAK -,200,72

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)

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.；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.