CAS 302333-80-8 4-Cyclopropylbenzeneboronic acid (HCID 2849428)

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Basic information

CAS: 302333-80-8
Standard SMILES: OB(O)c1ccc(C2CC2)cc1
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
Molecular formula: C9H11BO2
Average molar mass: 162 g/mol
Monoisotopic mass: 162.0852098

Names & identifiers

Preferred name: 4-Cyclopropylbenzeneboronic acid
IUPAC: (4-cyclopropylphenyl)boronic acid
English name: 4-Cyclopropyl-benzeneboronic acid
Molecular formula: C9H11BO2
Molecular weight: 161.99

Names & synonyms

4-Cyclopropylbenzeneboronic acidRefChem:522447828-108-0302333-80-84-CYCLOPROPYLPHENYLBORONIC ACID(4-cyclopropylphenyl)boronic AcidBoronic acid, B-(4-cyclopropylphenyl)-4-CYCLOPROPYL-BENZENEBORONIC ACIDMFCD013090644-Cyclopropyl-phenylboronic acidDTXSID60385961CCG-2660

Show more names

(4-cyclopropylphenyl)boronicaci

AKOS006276750AC-30698AS-46749CS-00407634-cyclopropyl-benzeneboronic acid, AldrichCPREN300-3219449Boronic acid, (4-cyclopropylphenyl)-(4-Cyclopropylphenyl)boronicacid

Database identifiers

CAS: 302333-80-8
PubChem CID: 2849428
DTXSID: DTXSID60385961
EC Number: 828-108-0

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 149

Physicochemical properties

Boiling point: 320.3 · 320.3±35.0 °C(Predicted)
Density: 1.17 · 1.17
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.74 · 8.74±0.10(Predicted)
form: solid
color: White
InChI: 1S/C9H11BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7,11-12H,1-2H2
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(cc1)C2CC2
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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 2 reports by companies from 1 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Cyclopropylphenylboronic Acid is an intermediate used to prepare substituted indoles as PPAR-γ binding agents. It is also used in the synthesis of thienopyrimidine bisphosphonate inhibitors of farnesyl pyrophosphate synthase for potential bone resorption treatment.