CAS 147621-18-9 1H-Indol-6-ylboronic acid (HCID 2763205)

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Basic information

CAS: 147621-18-9
Standard SMILES: OB(O)c1ccc2cc[nH]c2c1
InChIKey: ZVMHOIWRCCZGPZ-UHFFFAOYSA-N
Molecular formula: C8H8BNO2
Average molar mass: 160.97 g/mol
Monoisotopic mass: 161.0648089

Names & identifiers

Preferred name: 1H-Indol-6-ylboronic acid
IUPAC: 1H-indol-6-ylboronic acid
English name: Indole-6-boronic acid
Molecular formula: C8H8BNO2
Molecular weight: 160.97

Names & synonyms

1H-indol-6-ylboronic AcidRefChem:438665627-185-6Indole-6-boronic acid147621-18-9(1H-indol-6-yl)boronic acid6-Indolylboronic Acid6-Indoleboronic acid1H-INDOLE-6-BORONIC ACIDIndole-6-BoronicAcidMFCD030951766-BORONOINDOLE

Show more names

6-Borono-1H-indoleIndole-6-boronic acid 98%Indole-6-boronic acid ,98%

1H-INDOL-6-YL-6-BORONIC ACIDBORONIC ACID, B-1H-INDOL-6-YL-6-indole boronic acid1~{H}-indol-6-ylboronic acidCHEMBL4071778Boronic acid, 1H-indol-6-yl-indol-6-boronic acidSCHEMBL6091

Database identifiers

CAS: 147621-18-9
PubChem CID: 2763205
DTXSID: DTXSID10376809
ChEMBL: CHEMBL4071778
EC Number: 627-185-6
Nikkaji: J979.448D

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

Melting point: 177 · 177-181 °C
Boiling point: 433.2 · 433.2±37.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
pka: 9 · 9.00±0.30(Predicted)
form: powder
color: White to Orange to Green
Sensitive: Air Sensitive
InChI: 1S/C8H8BNO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10-12H
InChIKey: ZVMHOIWRCCZGPZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc2cc[nH]c2c1
CAS DataBase Reference: 147621 · 147621-18-9(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (94.7%): 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 75 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (94.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933299090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant involved in synthesis of:Indole compounds for use as HIV-1 glycoprotein-41 fusion inhibitorsδ-Carbolines / carbozolesTrisubstituted pyrimidines as PI3K inhibitors(Thienopyridine)carboxamides as CHK1 inhibitorscis-FluorostilbenesReactant involved in Suzuki-Miyaura reactions