CAS 879275-70-4 (2-(Difluoromethyl)phenyl)boronic acid (HCID 44717243)

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Basic information

CAS: 879275-70-4
Standard SMILES: OB(O)c1ccccc1C(F)F
InChIKey: RTUHFDBTYFIWMU-UHFFFAOYSA-N
Molecular formula: C7H7BF2O2
Average molar mass: 171.94 g/mol
Monoisotopic mass: 172.050716

Names & identifiers

Preferred name: (2-(Difluoromethyl)phenyl)boronic acid
IUPAC: [2-(difluoromethyl)phenyl]boronic acid
English name: 2-Difluoromethyl-phenylboronic acid
Molecular formula: C7H7BF2O2
Molecular weight: 171.94

Names & synonyms

879275-70-4(2-(difluoromethyl)phenyl)boronic acid[2-(difluoromethyl)phenyl]boronic acidDTXSID90660132RefChem:205680DTXCID60610881836-337-22-Difluoromethyl-phenylboronic acid2-(difluoromethyl)phenylboronic acidMFCD09864669Boronic acid,B-[2-(difluoromethyl)phenyl]-2-Difluoromethylphenylboronic acid

Show more names

Boronic acid, B-[2-(difluoromethyl)phenyl]-2-Difluoromethyl-phenylboronic acid ISO 9001：2015 REACH

SCHEMBL4013443SCHEMBL29951757TQU0171SBB088559(2-(difluoromethyl)phenyl)boronicacid2-(Difluoromethyl)benzeneboronic acidAKOS015852890CS-W000091

Database identifiers

CAS: 879275-70-4
PubChem CID: 44717243
DTXSID: DTXSID90660132
EC Number: 836-337-2

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 143

Physicochemical properties

Boiling point: 301.1 · 301.1±52.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 8.25 · 8.25±0.58(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 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.