(4-Fluoro-3-methylphenyl)boronic acid

HCID 2774580

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Basic information

CAS: 139911-27-6
Standard SMILES: Cc1cc(B(O)O)ccc1F
InChIKey: JCIJCHSRVPSOML-UHFFFAOYSA-N
Molecular formula: C7H8BFO2
Average molar mass: 153.95 g/mol
Monoisotopic mass: 154.06013812

Names & identifiers

Preferred name: (4-Fluoro-3-methylphenyl)boronic acid
IUPAC: (4-fluoro-3-methylphenyl)boronic acid
English name: 4-Fluoro-3-methylphenylboronic acid
Molecular formula: C7H8BFO2
Molecular weight: 153.95

Names & synonyms

(4-fluoro-3-methylphenyl)boronic acidRefChem:402833640-290-14-Fluoro-3-methylphenylboronic acid139911-27-63-methyl-4-fluorophenylboronic acid4-Fluoro-3-methylbenzeneboronic acidMFCD01863527SCHEMBL1775673-methyl-4-fluorophenylboronicacidAN-967/25120030AS-2626

Show more names

AKOS BRN-0103RARECHEM AH PB 0182CHEMBRDG-BB 40033005-Borono-2-fluorotoluene4-Fluoro-3-methylphenylboronicaci

AC-29811EN300-3840854-Fluoro-m-tolylboronic AcidBORONIC ACID, (4-FLUORO-3-METHYLPHENYL)-AM86583(4-fluoro-3-methyl-phenyl)boronic acid4-flouro-3-methylphenylFT-0618482

Database identifiers

CAS: 139911-27-6
PubChem CID: 2774580
DTXSID: DTXSID20379109
EC Number: 640-290-1
Nikkaji: J3.151.941A

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 212 · 212-217 °C (lit.)
Boiling point: 282 · 282.0±50.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 8.71 · 8.71±0.10(Predicted)
form: Crystalline Powder
color: White to off-white
BRN: 7474834 · 7474834
InChI: 1S/C7H8BFO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKey: JCIJCHSRVPSOML-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1F)B(O)O
CAS DataBase Reference: 139911 · 139911-27-6(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-27-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29319090 · 29319090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-27-37/39
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant for:Preparation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthaseStereoselective desymmetrizing rhodium-catalyzed allylic arylationSolvent free catalytic C-H functionalization reactionsHomocoupling reactionsSuzuki-Miyaura cross-coupling and Heck reactions under air