CAS 220465-43-0 1H-Indole-4-boronic acid (HCID 2763173)

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Basic information

CAS: 220465-43-0
Standard SMILES: OB(O)c1cccc2[nH]ccc12
InChIKey: USJUQEVUEBCLLR-UHFFFAOYSA-N
Molecular formula: C8H8BNO2
Average molar mass: 160.97 g/mol
Monoisotopic mass: 161.0648089

Names & identifiers

Preferred name: 1H-Indole-4-boronic acid
IUPAC: 1H-indol-4-ylboronic acid
English name: Indole-4-boronic acid
Molecular formula: C8H8BNO2
Molecular weight: 160.97

Names & synonyms

1h-indole-4-boronic acidRefChem:438742640-120-6Indole-4-boronic acid220465-43-01H-indol-4-ylboronic Acid(1H-indol-4-yl)boronic acid4-BoronoindoleBoronic acid, 1H-indol-4-yl-4-Indoleboronic acidMFCD030951751H-INDOL-4-YL-4-BORONIC ACID

Show more names

AKOS BRN-0119Indole-4-Boronic4-Borono-1H-indolendole-4-boronic acid1H-indol-4-ylboronicaci

(1h)-indol-4-ylboronic acid4-indolylboronic acidIndole-4-boronicacid4-indol4-indole boronic acid4-indole-boronic acidindole 4-boronic acidSCHEMBL19337

Database identifiers

CAS: 220465-43-0
PubChem CID: 2763173
DTXSID: DTXSID90376786
EC Number: 640-120-6
Nikkaji: J1.071.863E

Properties

Computed structural properties

Topological polar surface area: 56.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 433.2 · 433.2±37.0 °C(Predicted)
Density: 1.33 · 1.33
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9 · 9.00±0.30(Predicted)
form: solid
color: Grey
Sensitive: Air Sensitive
InChI: 1S/C8H8BNO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10-12H
InChIKey: USJUQEVUEBCLLR-UHFFFAOYSA-N
SMILES: OB(O)c1cccc2[nH]ccc12
CAS DataBase Reference: 220465 · 220465-43-0(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.