CAS 648904-83-0 3-Fluoro-4-(methylsulphonyl)benzeneboronic acid (HCID 45933628)

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Basic information

CAS: 648904-83-0
Standard SMILES: CS(=O)(=O)c1ccc(B(O)O)cc1F
InChIKey: RJKFNKNDTBNEST-UHFFFAOYSA-N
Molecular formula: C7H8BFO4S
Average molar mass: 218.02 g/mol
Monoisotopic mass: 218.02203836

Names & identifiers

Preferred name: 3-Fluoro-4-(methylsulphonyl)benzeneboronic acid
IUPAC: (3-fluoro-4-methylsulfonylphenyl)boronic acid
English name: 3-Fluoro-4-(methylsulfonyl)phenylboronic acid
Molecular formula: C7H8BFO4S
Molecular weight: 218.01

Names & synonyms

3-Fluoro-4-(methylsulphonyl)benzeneboronic acidRefChem:501724812-005-2648904-83-03-Fluoro-4-(methylsulfonyl)phenylboronic acid(3-Fluoro-4-(methylsulfonyl)phenyl)boronic acid(3-fluoro-4-methanesulfonylphenyl)boronic acid(3-fluoro-4-methylsulfonylphenyl)boronic acidMFCD09878323Boronic acid, [3-fluoro-4-(methylsulfonyl)phenyl]-3-Fluoro-4-(methylsulfonyl)phenylboronicAcidSCHEMBL520332

Show more names

3-Fluoro-4-(methylsulfonyl)benzeneboronic acid[3-fluoro-4-(methanesulfonyl)phenyl]boronic acidBoronic acid, B-[3-fluoro-4-(methylsulfonyl)phenyl]-(3-fluoro-4-methanesulfonylphenyl)boronic acid - [F24721]

MFCD0987DTXSID30672870RJKFNKNDTBNEST-UHFFFAOYSA-NSBB095492AKOS015853217PS-9415SB22985SY023503

Database identifiers

CAS: 648904-83-0

Properties

Computed structural properties

Topological polar surface area: 83 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 287

Physicochemical properties

Boiling point: 445.9 · 445.9±55.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.14 · 6.14±0.10(Predicted)
form: solid
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.