CAS 603122-82-3 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid (HCID 23005335)

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Basic information

CAS: 603122-82-3
Standard SMILES: COC(=O)c1ccc(B(O)O)cc1Cl
InChIKey: DJOMWLVGTUQULT-UHFFFAOYSA-N
Molecular formula: C8H8BClO4
Average molar mass: 214.41 g/mol
Monoisotopic mass: 214.02041682

Names & identifiers

Preferred name: 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid
IUPAC: (3-chloro-4-methoxycarbonylphenyl)boronic acid
English name: (3-Chloro-4-methoxycarbonyl)benzeneboronic acid
Molecular formula: C8H8BClO4
Molecular weight: 214.41

Names & synonyms

3-Chloro-4-(methoxycarbonyl)benzeneboronic acid3-Chloro-4-(methoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)RefChem:499916833-801-6959-034-8603122-82-3(3-Chloro-4-(methoxycarbonyl)phenyl)boronic acid3-chloro-4-(methoxycarbonyl)phenylboronic acid3-CHLORO-4-METHOXYCARBONYLPHENYLBORONIC ACID(3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACIDMFCD06659874(3-chloro-4-methoxycarbonylphenyl)boronic acid

Show more names

METHYL 4-BAKOS BRN-0545oro-4-(methoxycarbonyLMETHYL 4-BORONO-2-CHLOROBENZOATE(4-(Methoxycarbonyl)-3-chlorophenyl)boronic acid3-Chloro-4-(methoxycarbonyl)benzeneboronic acid 97%(3-Chloro-4-(methoxycarbonyl)phenyl)boronic acid, 99.8%

[3-chloro-4-(methoxycarbonyl)phenyl]boronic acidBenzoic acid, 4-borono-2-chloro-, 1-methyl ester3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACIDSCHEMBL364081SCHEMBL29950902DTXSID90629623DJOMWLVGTUQULT-UHFFFAOYSA-NAKOS004119208

Properties

Computed structural properties

Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 174 · 174-178
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2931900090 · 2931900090

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.