CAS 312936-89-3 (2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid (HCID 24901776)

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Basic information

CAS: 312936-89-3
Standard SMILES: COc1cc(C(F)(F)F)ccc1B(O)O
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
Molecular formula: C8H8BF3O3
Average molar mass: 219.96 g/mol
Monoisotopic mass: 220.05185918

Names & identifiers

Preferred name: (2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid
IUPAC: [2-methoxy-4-(trifluoromethyl)phenyl]boronic acid
English name: 2-METHOXY-4-(TRIFLUOROMETHYL)-PHENYLBORONIC ACID
Molecular formula: C8H8BF3O3
Molecular weight: 219.95

Names & synonyms

312936-89-3(2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid[2-methoxy-4-(trifluoromethyl)phenyl]boronic acidDTXSID50647883RefChem:206105DTXCID40598633875-443-32-methoxy-4-(trifluoromethyl)phenylboronic acid2-Methoxy-4-(trifluoromethyl)-phenylboronic acid2-methoxy-4-trifluoromethylphenylboronic acidMFCD03428511Boronic acid, [2-methoxy-4-(trifluoromethyl)phenyl]-

Show more names

2-METHOXY-4-(TRIFLUOROMETHYL)BENZENEBORONIC ACID2-Methoxy-4-(trifluoromethyl)phenylboronic acid, >=97%Boronic acid, B-[2-methoxy-4-(trifluoromethyl)phenyl]-2-Methoxy-4-(trifluoromethyl)benzeneboronic acid（contains varying amounts of Anhydride）

SCHEMBL2463852AKOS015851739DS-17530[2-methoxy-4SCHEMBL29954889CS-B0784SBB095863AB15417

Database identifiers

CAS: 312936-89-3

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 210

Physicochemical properties

Boiling point: 309.9 · 309.9±52.0 °C(Predicted)
Density: 1.36 · 1.36
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.84 · 7.84±0.58(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H8BF3O3/c1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1OC)(O)O
CAS DataBase Reference: 312936 · 312936-89-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-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)

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