Isoquinoline-5-boronic acid

HCID 599474

Notes Reactions

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Basic information

CAS: 371766-08-4
Standard SMILES: OB(O)c1cccc2cnccc12
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
Molecular formula: C9H8BNO2
Average molar mass: 172.98 g/mol
Monoisotopic mass: 173.0648087

Names & identifiers

Preferred name: Isoquinoline-5-boronic acid
IUPAC: isoquinolin-5-ylboronic acid
English name: Isoquinoline-5-boronic acid
Molecular formula: C9H8BNO2
Molecular weight: 172.98

Names & synonyms

371766-08-4Isoquinoline-5-boronic acidDTXSID90344783RefChem:792313DTXCID00295858640-196-0isoquinolin-5-ylboronic acid5-Isoquinolineboronic acidMFCD03839356Boronic acid, 5-isoquinolinyl-5-Isoquinolinylboronic acid(isoquinolin-5-yl)boronic acid

Show more names

5-IQBAAKOS BRN-0458CHEMBRDG-BB 4002849RARECHEM AK VD 00265-Boronoisoquinoline

isoquinolin-5-yl-5-boronic acid5-isoquinolylboronic acidisoquinolin-5-boronic acidCS-W005054AC-3138SY034800Isoquinoline-5-boric acid5-Iso

Database identifiers

CAS: 371766-08-4
PubChem CID: 599474
DTXSID: DTXSID90344783
EC Number: 640-196-0
Nikkaji: J3.061.408I

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 204 · 204-206
Boiling point: 419.1 · 419.1±37.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
form: solid
pka: 7.7 · 7.70±0.30(Predicted)
color: Off white to light yellow
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
CAS DataBase Reference: 371766 · 371766-08-4(CAS DataBase Reference)
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.