(3-Hydroxy-4-methylphenyl)boronic acid

HCID 4187664

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 216019-35-1
Standard SMILES: Cc1ccc(B(O)O)cc1O
InChIKey: BVFGFBGCIAWVMF-UHFFFAOYSA-N
Molecular formula: C7H9BO3
Average molar mass: 151.96 g/mol
Monoisotopic mass: 152.06447455

Names & identifiers

Preferred name: (3-Hydroxy-4-methylphenyl)boronic acid
IUPAC: (3-hydroxy-4-methylphenyl)boronic acid
English name: RARECHEM AH PB 0188
Molecular formula: C7H9BO3
Molecular weight: 151.96

Names & synonyms

(3-hydroxy-4-methylphenyl)boronic acidRefChem:400278899-695-93-Hydroxy-4-methylphenylboronic acid216019-35-13-Hydroxy-4-methylbenzeneboronic acidMFCD01074652RARECHEM AH PB 01885-Borono-2-methylphenolSCHEMBL792416DTXSID10400517BVFGFBGCIAWVMF-UHFFFAOYSA-N

Show more names

Boronic acid, B-(3-hydroxy-4-methylphenyl)-5-Borono-2-methylphenol, 4-Borono-2-hydroxytoluene, 5-Borono-o-cresol3-Hydroxy-4-methylphenylboronic acid（contains varying amounts of Anhydride）

RIA01935(3-hydroxy-4-methylphenyl)boronicacid3-hydroxy-4-methylphenyl boronic acidAKOS006275288AB08101AS-55772SY033404CS-0083482

Database identifiers

CAS: 216019-35-1
PubChem CID: 4187664
DTXSID: DTXSID10400517
EC Number: 899-695-9

Properties

Computed structural properties

Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 357.3 · 357.3±52.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.52 · 8.52±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H9BO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9-11H,1H3
InChIKey: BVFGFBGCIAWVMF-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C)C(O)=C1)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P280
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.