(4-(1H-Pyrazol-1-yl)phenyl)boronic acid

HCID 16640552

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Basic information

CAS: 891270-35-2
Standard SMILES: OB(O)c1ccc(-n2cccn2)cc1
InChIKey: XTVMZKCCFLOJBL-UHFFFAOYSA-N
Molecular formula: C9H9BN2O2
Average molar mass: 187.99 g/mol
Monoisotopic mass: 188.07570793

Names & identifiers

Preferred name: (4-(1H-Pyrazol-1-yl)phenyl)boronic acid
IUPAC: (4-pyrazol-1-ylphenyl)boronic acid
English name: 4-PYRAZOL-1-YL-PHENYLBORONIC ACID
Molecular formula: C9H9BN2O2
Molecular weight: 187.99

Names & synonyms

891270-35-2(4-(1H-Pyrazol-1-yl)phenyl)boronic acid[4-(1H-pyrazol-1-yl)phenyl]boronic acidDTXSID90586303RefChem:208481DTXCID00537068800-918-94-(1H-PYRAZOL-1-YL)PHENYLBORONIC ACID4-PYRAZOL-1-YL-PHENYLBORONIC ACID(4-pyrazol-1-ylphenyl)boronic acidC9H9BN2O2MFCD06739055

Show more names

AKOS P-2123527CHEMBRDG-BB 40114814-(Pyrazol-1-yl)phenyl]boronic[4-(1-pyrazolyl)phenyl]boronic acidBoronic acid, B-[4-(1H-pyrazol-1-yl)phenyl]-

[4-(pyrazol-1-yl)phenyl]boronic acidBORONIC ACID, [4-(1H-PYRAZOL-1-YL)PHENYL]-4-(1-Pyrazolyl)phenylboronic Acid(4-(1H-Pyrazol-1-yl)phenyl)boronicacidSCHEMBL540011VITAS-BB TBB011770XTVMZKCCFLOJBL-UHFFFAOYSA-NART-CHEM-BB B037013

Database identifiers

CAS: 891270-35-2
PubChem CID: 16640552
DTXSID: DTXSID90586303
EC Number: 800-918-9

Properties

Computed structural properties

Topological polar surface area: 58.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 184

Physicochemical properties

Boiling point: 374.1 · 374.1±44.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 8.39 · 8.39±0.17(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933199090
risk_code: 37/38-41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P