CAS 175883-60-0 3-Chloro-4-methoxybenzeneboronic acid (HCID 3247522)

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Basic information

CAS: 175883-60-0
Standard SMILES: COc1ccc(B(O)O)cc1Cl
InChIKey: VUTJHOWRPUPHIG-UHFFFAOYSA-N
Molecular formula: C7H8BClO3
Average molar mass: 186.4 g/mol
Monoisotopic mass: 186.0255022

Names & identifiers

Preferred name: 3-Chloro-4-methoxybenzeneboronic acid
IUPAC: (3-chloro-4-methoxyphenyl)boronic acid
English name: 3-Chloro-4-methoxyphenylboronic acid
Molecular formula: C7H8BClO3
Molecular weight: 186.4

Names & synonyms

3-Chloro-4-methoxybenzeneboronic acidRefChem:500012691-927-53-Chloro-4-methoxyphenylboronic acid175883-60-0(3-chloro-4-methoxyphenyl)boronic acidMFCD04039888Boronic acid, B-(3-chloro-4-methoxyphenyl)-(3-Chloro-4-methoxyphenyl)boronicacidBP-12143DS-15925SY008479

Show more names

AKOS BRN-06534-Borono-2-chloroanisole(3-chloro-4-Methoxyphenyl)boranediolB-(3-Chloro-4-methoxyphenyl)boronic acid(3-Chloro-4-methoxyphenyl)boronic acid - [C2212]3-Chloro-4-methoxyphenylboronic Acid (contains varying amounts of Anhydride)

[3-chloro-4-(methyloxy)phenyl]boronic acidZ381541100Boronic acid, (3-chloro-4-methoxyphenyl)-AKOS BRN-0653;3-CHLORO-4-METHOXYPHENYLBORONIC ACID;3-CHLORO-4-METHOXYBENZENEBORONIC ACID;B-(3-Chloro-4-methoxyphenyl)boronic acid;4-Borono-2-chloroanisole;(3-chloro-4-Methoxyphenyl)boranediol(3-chloro-4-methoxy-phenyl)boronic AcidFT-0649272SCHEMBL9812DTXSID90390609

Database identifiers

CAS: 175883-60-0
PubChem CID: 3247522
DTXSID: DTXSID90390609
EC Number: 691-927-5
Nikkaji: J1.642.889B

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 238 · 238-242 °C (lit.)
Boiling point: 344.8 · 344.8±52.0 °C(Predicted)
Density: 1.32 · 1.32
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 7.93 · 7.93±0.10(Predicted)
color: White to Almost white
InChI: 1S/C7H8BClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
InChIKey: VUTJHOWRPUPHIG-UHFFFAOYSA-N
SMILES: COc1ccc(cc1Cl)B(O)O
CAS DataBase Reference: 175883 · 175883-60-0(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-60-37
hazard_class: IRRITANT, KEEP COLD
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant for:Iron-catalyzed oxidative coupling with benzene derivatives through homolytic aromatic substitutionPreparation of microtubule inhibitors as potential antitumorsRhodium/chiral ligand-catalyzed arylation/Dieckmann-type annulationCopper-catalyzed oxidative N-arylationSuzuki and Stille palladium-catalyzed couplingBoron-Heck arylation