CAS 216393-63-4 5-Isopropyl-2-methoxyphenylboronic acid (HCID 4589190)

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Basic information

CAS: 216393-63-4
Standard SMILES: COc1ccc(C(C)C)cc1B(O)O
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
Molecular formula: C10H15BO3
Average molar mass: 194.04 g/mol
Monoisotopic mass: 194.11142474

Names & identifiers

Preferred name: 5-Isopropyl-2-methoxyphenylboronic acid
IUPAC: (2-methoxy-5-propan-2-ylphenyl)boronic acid
English name: 5-Isopropyl-2-methoxybenzeneboronic acid
Molecular formula: C10H15BO3
Molecular weight: 194.04

Names & synonyms

216393-63-45-Isopropyl-2-methoxyphenylboronic acidDTXSID40404609RefChem:303586DTXCID20355463(5-Isopropyl-2-methoxyphenyl)boronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID(2-methoxy-5-propan-2-ylphenyl)boronic acidMFCD01318154[2-METHOXY-5-(PROPAN-2-YL)PHENYL]BORONIC ACID(5-isopropyl-2-methoxy-phenyl)boronic acidBoronic acid, [2-methoxy-5-(1-methylethyl)phenyl]-

Show more names

AKOS BRN-0316RARECHEM AH PB 00832-Methoxy-5-isopropylphenylboronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID, 98+%[2-Methoxy-5-(1-methylethyl)phenyl]boronic acidBoronic acid, B-[2-methoxy-5-(1-methylethyl)phenyl]-(5-Isopropyl-2-methoxyphenyl)boronic acid - [K90173]

SCHEMBL130864SCHEMBL30581674UTKAEAGLVJFBMK-UHFFFAOYSA-NBoronic acid, [2-methoxy-5-(1-AKOS004116436AB086542-methoxy-5-isopropylphenyl boronic acid5-isopropyl-2-methoxy-phenylboronic acid

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 84 · 84-88 °C
Boiling point: 350 · 350.0±52.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.6 · 8.60±0.58(Predicted)
Appearance: White to off-white Solid
BRN: 9193266 · 9193266
InChI: 1S/C10H15BO3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7,12-13H,1-3H3
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1B(O)O)C(C)C
CAS DataBase Reference: 216393 · 216393-63-4(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

wgk: 3
hs_code: 2931900090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesReactant involved in the synthesis of many biologically active molecules including:Oxazolidinones for use as cholesteryl ester transfer protein inhibitors for atherosclerosis treatmentSelective quinazolinyl-phenol inhibitors of CHK1 as antitumor and radioprotectantsBiaryl-containing carbamates as CETP inhibitorsα -Sulfone hydroxamates as MMP inhibitorsReactant involved in Suzuki-Miyaura cross coupling with 2-nitroarenediazonium tetrafluoroborate for synthesis of 2-nitrobiphenyls

Uses5-Isopropyl-2-Methoxybenzeneboronic acid can be used as reactant involved in the synthesis of many biologically active molecules including Oxazolidinones for use as cholesteryl ester transfer protein inhibitors for atherosclerosis treatment; Selective quinazolinyl-phenol inhibitors of CHK1 as antitumor and radioprotectants; Biaryl-containing carbamates as CETP inhibitors and α -Sulfone hydroxamates as MMP inhibitors5Reactant involved in Suzuki-Miyaura cross coupling with 2-nitroarenediazonium tetrafluoroborate for synthesis of 2-nitrobiphenyls.

General DescriptionMay contain varying amounts of anhydride