3-Butoxyphenylboronic Acid

HCID 5084101

Notes Reactions

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Basic information

CAS: 352534-81-7
Standard SMILES: CCCCOc1cccc(B(O)O)c1
InChIKey: ZTRKYYYDXARQRD-UHFFFAOYSA-N
Molecular formula: C10H15BO3
Average molar mass: 194.04 g/mol
Monoisotopic mass: 194.11142474

Names & identifiers

Preferred name: 3-Butoxyphenylboronic Acid
IUPAC: (3-butoxyphenyl)boronic acid
English name: 3-Butoxybenzeneboronic acid
Molecular formula: C10H15BO3
Molecular weight: 194.04

Names & synonyms

3-Butoxyphenylboronic acid352534-81-7DTXSID00408163RefChem:277922DTXCID50359015807-982-7(3-butoxyphenyl)boronic Acid3-BUTOXYBENZENEBORONIC ACIDMFCD03427053BORONIC ACID, (3-BUTOXYPHENYL)-3-ButoxyphenylboronicacidAKOS004114072

Show more names

AKOS BRN-09423-ButoxyphenyL(3-butoxyphenyl)boronicaciBoronic acid, B-(3-butoxyphenyl)-Boronic acid, (3-butoxyphenyl)- (9CI)3-Butoxyphenylboronic Acid (contains varying amounts of Anhydride)

CS-W010669AS-59049SY051377B-(3-Butoxyphenyl)boronic acid3-BUTOXYBENZENEBORONIC ACID;3-BUTOXYPHENYLBORONIC ACID;AKOS BRN-0942;Boronic acid, (3-butoxyphenyl)- (9CI)3-butoxyphenyl boronic acidA874672SCHEMBL177358

Database identifiers

CAS: 352534-81-7
PubChem CID: 5084101
DTXSID: DTXSID00408163
EC Number: 807-982-7
Nikkaji: J2.457.618C

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 89 · 89-93 °C (lit.)
Boiling point: 351.3 · 351.3±44.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 8.13 · 8.13±0.10(Predicted)
color: White to Almost white
InChI: 1S/C10H15BO3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8,12-13H,2-3,7H2,1H3
InChIKey: ZTRKYYYDXARQRD-UHFFFAOYSA-N
SMILES: CCCCOc1cccc(c1)B(O)O
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Butoxyphenylboronic acid is a pharmaceutical intermediate that can be used in the Suzuki coupling reaction. Literature reports its use in the preparation of 3-(2-fluoro-phenoxy)-5-(3-n-butoxyphenyl)-benzylcyanide, a compound with beta-secretase inhibitory function.

General DescriptionContains varying amounts of anhydride.