2-(Dihydroxyboranyl)benzoic acid

HCID 2733985

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 149105-19-1
Standard SMILES: O=C(O)c1ccccc1B(O)O
InChIKey: KWNPRVWFJOSGMZ-UHFFFAOYSA-N
Molecular formula: C7H7BO4
Average molar mass: 165.94 g/mol
Monoisotopic mass: 166.0437391

Names & identifiers

Preferred name: 2-(Dihydroxyboranyl)benzoic acid
IUPAC: 2-boronobenzoic acid
English name: 2-Carboxyphenylboronic acid
Molecular formula: C7H7BO4
Molecular weight: 165.94

Names & synonyms

2-(dihydroxyboranyl)benzoic acidRefChem:460724640-144-72-Carboxyphenylboronic acid149105-19-12-boronobenzoic acid2-Carboxybenzeneboronic AcidBenzoic acid, 2-borono-2-carboxybenzene boronic acidMFCD01318118Borobenzoesaure2-(dihydroxyboryl)benzoic acid

Show more names

BM4032-CarboxyphenyLRARECHEM AH PB 01462-CarboxyphenylboronFlorfenicol Impurity 352-CarboxyphenylboronicAciO-CARBOXYPHENYLBORONIC ACID

2-carboxy boronic acidcarboxybenzene boronic acidY2AJ4BHV2MSCHEMBL132959SCHEMBL29446522DTXSID50370068ALBB-006115STR07417

Database identifiers

CAS: 149105-19-1
PubChem CID: 2733985
DTXSID: DTXSID50370068
UNII: Y2AJ4BHV2M
EC Number: 640-144-7
Nikkaji: J1.308.247B

Properties

Computed structural properties

Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 138 · 138-141°C
Boiling point: 412.3 · 412.3±47.0 °C(Predicted)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 4.27 · 4.27±0.36(Predicted)
color: White to Almost white
BRN: 2835407 · 2835407
InChI: 1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey: KWNPRVWFJOSGMZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccccc1C(O)=O
CAS DataBase Reference: 149105 · 149105-19-1(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22-36/37
Safety Statements: 26 · 26-36/37/39-36
WGK Germany: 3 · WGK 3
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 29319090 · 29319090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 STOT · Eye Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (15.2%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (15.2%)

Safety data

wgk: WGK 3
hs_code: 29319090
risk_code: 36/37/38-20/21/22-36/37
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H319-H335
Hazard Classifications: Eye Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Carboxyphenylboronic acid is used in the studies on a new class of carbohydrate-binding boronic acids called the boronophthalide; a sugar-binding boronic acids that is soluble and capable of complexing glycosides in neutral water.