2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid

HCID 3719002CAS 797755-07-8

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)OB(c2ccc(CC(=O)O)cc2)OC1(C)C
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
Molecular formula: C14H19BO4
Average molar mass: 262.11 g/mol
Monoisotopic mass: 262.13763949

Names & identifiers

Preferred name: 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid
IUPAC: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
English name: Phenylacetic acid-4-boronic acid pinacol ester
Molecular formula: C14H19BO4
Molecular weight: 262.11

Names & synonyms

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic AcidRefChem:456328687-003-6797755-07-84-(Carboxymethyl)phenylboronic acid pinacol esterPhenylacetic acid-4-boronic acid pinacol esterMFCD04038755BENZENEACETIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

Show more names

(Carboxymethyl)phenylboronic acid pinacol ester4-(Carboxymethyl)phenylboronic acid pinacol ester 95%2-[4-(Carboxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]acetic acid

4-(Carboxymethyl)phenylboronic acidpinacol esterSCHEMBL182576orb3175338FNLWHBHWDXCWHV-UHFFFAOYSA-NALBB-034712AKOS004911596AB17191CS-W000969

Database identifiers

CAS: 797755-07-8
PubChem CID: 3719002
DTXSID: DTXSID70395470
EC Number: 687-003-6

Properties

Computed structural properties

Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 329

Physicochemical properties

Melting point: 165 · 165-170°C
Boiling point: 398.2 · 398.2±25.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.24 · 4.24±0.10(Predicted)
form: Crystalline Powder or Powder
color: White to yellow
InChI: 1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccc(CC(O)=O)cc2
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 1 · 1
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 1
hs_code: 2931900090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-(Carboxymethyl)phenylboronic acid pinacol ester can be used:As an intermediate to prepare hydantoin-derived autotaxin inhibitors.As a substrate in the synthesis of reactive oxygen species (ROS)-sensitive and H2O2-eliminating materials by interlinking phenylboronic acid pinacol esters onto β-cyclodextrin.To prepare 5-aryl-2-aminopyridine derived FLT3 kinase inhibitors.