(5-Cyano-2-Methoxyphenyl)Boronic Acid

HCID 23005336

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 612833-37-1
Standard SMILES: COc1ccc(C#N)cc1B(O)O
InChIKey: LDZCPLGOLLHOON-UHFFFAOYSA-N
Molecular formula: C8H8BNO3
Average molar mass: 176.97 g/mol
Monoisotopic mass: 177.05972352

Names & identifiers

Preferred name: (5-Cyano-2-Methoxyphenyl)Boronic Acid
IUPAC: (5-cyano-2-methoxyphenyl)boronic acid
English name: Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)
Molecular formula: C8H8BNO3
Molecular weight: 176.96

Names & synonyms

612833-37-1(5-Cyano-2-methoxyphenyl)boronic acidDTXSID50629624RefChem:403967DTXCID00580377109-075-55-CYANO-2-METHOXYPHENYLBORONIC ACIDMFCD06801691Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)BORONIC ACID, (5-CYANO-2-METHOXYPHENYL)-SCHEMBL1303073LDZCPLGOLLHOON-UHFFFAOYSA-N

Show more names

5-Cyano-2-Methoxyphenylboronic acid, >95%Boronic acid, B-(5-cyano-2-methoxyphenyl)-

2-methoxy-5-cyanophenylboronic acid5-cyano-2-methoxybenzeneboronic acidSBB089222(5-Cyano-2-methoxyphenyl)boronicacid5-cyano-2-methoxy-benzeneboronic acidAKOS004119215AB30089GC-0707

Database identifiers

CAS: 612833-37-1
PubChem CID: 23005336
DTXSID: DTXSID50629624
EC Number: 109-075-5

Properties

Computed structural properties

Topological polar surface area: 73.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 211 · 211-212°
Boiling point: 412.4 · 412.4±55.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 7.19 · 7.19±0.58(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c