[3-(Hydroxymethyl)phenyl]boronic acid

HCID 2734662CAS 87199-15-3
Substructure searchFind similar structures

Basic information

Standard SMILES
OCc1cccc(B(O)O)c1
InChIKey
HGTDLKXUWVKLQX-UHFFFAOYSA-N
Molecular formula
C7H9BO3
Average molar mass
151.96 g/mol
Monoisotopic mass
152.06447455

Names & identifiers

Preferred name
[3-(Hydroxymethyl)phenyl]boronic acid
IUPAC
[3-(hydroxymethyl)phenyl]boronic acid
English name
3-(Hydroxymethyl)phenylboronic acid
Molecular formula
C7H9BO3
Molecular weight
151.96

Names & synonyms

[3-(hydroxymethyl)phenyl]boronic Acid(3-(Hydroxymethyl)phenyl)boronic acid(3-Hydroxymethyl)phenylboronic acidRefChem:399681672-931-63-(Hydroxymethyl)phenylboronic acid87199-15-33-hydroxymethylphenylboronic acid3-(Hydroxymethyl)benzeneboronic AcidMFCD01317846(3-hydroxymethylphenyl)boronic acid3-(hydroxymethyl)phenyl boronic acid
Show more names
PACR-012RARECHEM AH PB 01893-Boronobenzyl alcohol(3-Boronophenyl)methanol3-hydroxymethylboronic acid3-(hydroxyMethyl)phenylboronic3-HydroMethylphenylboronicacidm-(Hydroxymethyl)phenylboronic Acid
SCHEMBL8832CHEMBL3495163-(hydroxymethyl)-phenylboronic acid3-(hydroxymethyl)phenyl-boronic acid3-(hydroxymethyl)benzene boronic acidAKOS0052581443-(Hydroxymethyl)phenylboronicacid(3-(hydroxymethyl)phenyl)-boronic acid

Database identifiers

CAS
87199-15-3
PubChem CID
2734662
DTXSID
DTXSID00370432
ChEMBL
CHEMBL349516
EC Number
672-931-6
Nikkaji
J2.225.064G

Properties

Computed structural properties

Topological polar surface area
60.7 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Melting point
95 · 95-99 °C (lit.)
Boiling point
380.5 · 380.5±44.0 °C(Predicted)
Density
1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
pka
8.31 · 8.31±0.10(Predicted)
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (3 of 12) of reports.

Warning

H315 (75%): 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 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 27-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33076
Hazard Classes and CategoriesSkin Irrit. 2 (75%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29319090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant used for copper-mediated trifluoromethylation, copper-catalyzed transformations from arylboronic acids in water, Mitsunobu, Suzuki, and amidation reactions with hydroxyphenylamino bromopyrazinecarboxylate. Reactant involved in the synthesis of biologically active molecules including Mycobacterium tuberculosis H37Rv chorismate mutase inhibitors via Suzuki coupling reactions, HIV protease inhibitors with antiviral activity against drug-resistant viruses, Pyrrole derivatives for use as PDE4B inhibitors.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
安徽建竹生物科技有限公司15855184105 · [email protected]

Related reactions

136 records
New reaction record

Linked notes

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