2-Methyl-4-(trifluoromethyl)benzeneboronic acid

HCID 44558152

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Basic information

CAS: 957034-45-6
Standard SMILES: Cc1cc(C(F)(F)F)ccc1B(O)O
InChIKey: USEHFBIGOATLIA-UHFFFAOYSA-N
Molecular formula: C8H8BF3O2
Average molar mass: 203.96 g/mol
Monoisotopic mass: 204.05694456

Names & identifiers

Preferred name: 2-Methyl-4-(trifluoromethyl)benzeneboronic acid
IUPAC: [2-methyl-4-(trifluoromethyl)phenyl]boronic acid
English name: 2-Methyl-4-(trifluoromethyl)phenylboronic acid
Molecular formula: C8H8BF3O2
Molecular weight: 203.95

Names & synonyms

2-Methyl-4-(trifluoromethyl)benzeneboronic acidRefChem:475562801-225-42-Methyl-4-(trifluoromethyl)phenylboronic acid957034-45-6[2-methyl-4-(trifluoromethyl)phenyl]boronic acid2-METHYL-4-TRIFLUOROMETHYLPHENYLBORONIC ACIDMFCD08689550Boronic acid, B-[2-methyl-4-(trifluoromethyl)phenyl]-2-Methyl-4-(trifluoromethyl)phenylboronicacid(2-methyl-4-(trifluoromethyl)phenyl)boronic acidSCHEMBL581357

Show more names

2-methylthiazole-31-carboxylic acid4-(trifluoromethyl)-2-methylphenylboronic acid

SCHEMBL29952604DTXSID20659372SBB071219AKOS015842346AB48274PS-9471SY026531DB-010474

Database identifiers

CAS: 957034-45-6
PubChem CID: 44558152
DTXSID: DTXSID20659372
EC Number: 801-225-4

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 196

Physicochemical properties

Boiling point: 271.9 · 271.9±50.0 °C(Predicted)
Density: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.9 · 7.90±0.58(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
InChIKey: USEHFBIGOATLIA-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1C)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.