CAS 166386-48-7 (4-(Methylsulfinyl)phenyl)boronic acid (HCID 2773531)

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Basic information

CAS: 166386-48-7
Standard SMILES: CS(=O)c1ccc(B(O)O)cc1
InChIKey: YOTGALZTDVXUKZ-UHFFFAOYSA-N
Molecular formula: C7H9BO3S
Average molar mass: 184.03 g/mol
Monoisotopic mass: 184.0365455

Names & identifiers

Preferred name: (4-(Methylsulfinyl)phenyl)boronic acid
IUPAC: (4-methylsulfinylphenyl)boronic acid
English name: 4-(Methanesulfinyl)benzeneboronic acid
Molecular formula: C7H9BO3S
Molecular weight: 184.02

Names & synonyms

166386-48-7(4-(Methylsulfinyl)phenyl)boronic acid4-(Methanesulfinyl)benzeneboronic acid(4-methylsulfinylphenyl)boronic Acid4-(methylsulfinyl)phenylboronic acid(4-methanesulfinylphenyl)boronic acid4-(Methylsulfinylphenyl)boronic acidMFCD020930714-Methylsulfinylphenylboronic acidBoronic acid, B-[4-(methylsulfinyl)phenyl]-4-(Methylsulphinyl)benzeneboronic acidBoronic acid, [4-(methylsulfinyl)phenyl]-

Show more names

AKOS BRN-03264-Boronophenylmethylsulfoxide4-Methylsufinylphenylboronic acid4-METHANESULPHINYLPHENYLBORONIC ACID4-(METHYLSULPHINYL)PHENYLBORONIC ACID4-(Methanesulfinyl)phenylboronic acid4-(METHANESULPHINYL)BENZENEBORONIC ACID

(4-methanesulfinylpSCHEMBL387447DTXSID60378530YOTGALZTDVXUKZ-UHFFFAOYSA-N4-Methylsulfinylbenzene boronic acid(4-(Methylsulfinyl)phenyl)boronicacid4-(methylsulfinyl)phenyl boronic acid4-Methylsulfinyl benzene boronic acid

Database identifiers

CAS: 166386-48-7
PubChem CID: 2773531
DTXSID: DTXSID60378530
EC Number: 681-350-7
Nikkaji: J2.965.444A

Properties

Computed structural properties

Topological polar surface area: 76.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 178 · 178-180°C
Boiling point: 416.8 · 416.8±47.0 °C(Predicted)
Density: 1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.72 · 7.72±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 166386 · 166386-48-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39
HS Code: 2931900090 · 2931900090

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 4 reports by companies from 1 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.