3-Isopropoxybenzeneboronic acid

HCID 5083932CAS 216485-86-8

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)Oc1cccc(B(O)O)c1
InChIKey: UKZVUHVNTYDSOP-UHFFFAOYSA-N
Molecular formula: C9H13BO3
Average molar mass: 180.01 g/mol
Monoisotopic mass: 180.09577468

Names & identifiers

Preferred name: 3-Isopropoxybenzeneboronic acid
IUPAC: (3-propan-2-yloxyphenyl)boronic acid
English name: 3-ISOPROPOXYPHENYLBORONIC ACID
Molecular formula: C9H13BO3
Molecular weight: 180.01

Names & synonyms

3-ISOPROPOXYBENZENEBORONIC ACIDRefChem:502842692-706-63-Isopropoxyphenylboronic acid216485-86-8(3-Isopropoxyphenyl)boronic acidMFCD03701512(3-propan-2-yloxyphenyl)boronic Acid3-Isopropoxyphebylboronic acidAKOS004113740CS-W008010NCGC00249552-01

Show more names

AKOS BRN-0711CAS:216485-86-83-Isopropoxyphenylboronicaci3-isopropoxyphenylboronicaicd3-Isopropoxybenzeneboronic acid 97%3-Isopropoxyphenylboronic acid ,97%

DS-13613I0984EN300-12628293-iso-Propoxyphenylboronic acid[3-(propan-2-yloxy)phenyl]boronic acid3-ISOPROPOXYPHENYLBORONICACID3-(1-METHYLETHOXY)PHENYLBORONIC ACIDAM20060548

Database identifiers

CAS: 216485-86-8
PubChem CID: 5083932
DTXSID: DTXSID90408157
EC Number: 692-706-6
Nikkaji: J2.338.942H

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 76 · 76-81 °C(lit.)
Boiling point: 331.5 · 331.5±44.0 °C(Predicted)
Density: 1.075 · 1.075
Flash point: 110 °C · 110 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder
pka: 8.24 · 8.24±0.10(Predicted)
color: White to Light yellow
InChI: 1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey: UKZVUHVNTYDSOP-UHFFFAOYSA-N
SMILES: CC(C)Oc1cccc(c1)B(O)O
CAS DataBase Reference: 216485 · 216485-86-8(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163990 · 29163990
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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 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 CategoriesAcute Tox. 4 (33.3%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
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 · 2 items

UsesReactant for synthesis of:Heteroaryl benzylureas with glycogen synthase kinase 3 (GSK-3) inhibitory activityModulators of survival motor neuron (SMN) proteinInhibitors of cholesteryl ester transfer protein (CETP)Selective sphingosine-1-phosphate receptor subtype-1 agonistsCytotoxic open lactone analogs of Lamellarin D

Usessuzuki reaction