4-Chloro-2-fluoro-3-methoxyphenylboronic acid

HCID 44129706CAS 944129-07-1

Substructure search Find similar structures

Basic information

Standard SMILES: COc1c(Cl)ccc(B(O)O)c1F
InChIKey: GDJCQSNQOHRAGY-UHFFFAOYSA-N
Molecular formula: C7H7BClFO3
Average molar mass: 204.39 g/mol
Monoisotopic mass: 204.01608038

Names & identifiers

Preferred name: 4-Chloro-2-fluoro-3-methoxyphenylboronic acid
IUPAC: (4-chloro-2-fluoro-3-methoxyphenyl)boronic acid
English name: 4-Chloro-2-fluoro-3-methoxyphenylboronic acid
Molecular formula: C7H7BClFO3
Molecular weight: 204.39

Names & synonyms

4-CHLORO-2-FLUORO-3-METHOXYPHENYLBORONIC ACIDEC 696-001-4RefChem:521050696-001-4944129-07-1(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acidMFCD170157424-Chloro-2-fluoro-3-methoxyphenyl boronic acid(4-Chloro-2-fluoro-3-methoxyphenyl)boronicacid(4-chloro-2-fluoro-3-methoxy-phenyl)boronic acid(4-chloro-2-fluoro-3-methoxyphenyl)-boronic acidSCHEMBL718784

Show more names

Arylex Impurity 1B-(4-Chloro-2-fluoro-3-4-Chloro-2-fluoro-3-methoxyB-(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acidBoronic acid, B-(4-chloro-2-fluoro-3-methoxyphenyl)-(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid - [C89778]4-Chloro-2-fluoro-3-methoxyphenylboronic acid(contains varying amounts of Anhydride)

SCHEMBL29951760DTXSID20657510GDJCQSNQOHRAGY-UHFFFAOYSA-NSTR11013AKOS015850507SY239839DB-357976(4-chloro-2-fluoro-3-methoxyphenyl)-boroni

Database identifiers

CAS: 944129-07-1
PubChem CID: 44129706
DTXSID: DTXSID20657510
EC Number: 696-001-4

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 342.7 · 342.7±52.0 °C(Predicted)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Dichloromethane;
pka: 7.71 · 7.71±0.58(Predicted)
form: Solid
color: White
InChI: InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
InChIKey: GDJCQSNQOHRAGY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C(OC)=C1F)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2931900090 · 2931900090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (98.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: No longer Valid Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/8067

Hazard Classes and CategoriesEye Irrit. 2A (98.3%)

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
REACH Registrations: Inactive
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloro-2-fluoro-3-methoxyphenylboronic Acid is an intermediate in the synthesis of Arylex (A794890), which exhibits potent dicot weed control; Herbicide.