CAS 172732-52-4 2-(1,3,2-Dioxaborinan-2-yl)benzonitrile (HCID 3529602)

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Basic information

CAS: 172732-52-4
Standard SMILES: N#Cc1ccccc1B1OCCCO1
InChIKey: REQZFVYFYAZUMG-UHFFFAOYSA-N
Molecular formula: C10H10BNO2
Average molar mass: 187 g/mol
Monoisotopic mass: 187.0804587

Names & identifiers

Preferred name: 2-(1,3,2-Dioxaborinan-2-yl)benzonitrile
IUPAC: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
English name: 2-(1,3,2-Dioxaborolan-2-yl)benzonitrile
Molecular formula: C10H10BNO2
Molecular weight: 187

Names & synonyms

172732-52-42-(1,3,2-dioxaborinan-2-yl)benzonitrileDMQ5GE4UM8DTXSID80393361RefChem:1060605DTXCID70344221691-968-92-Cyanophenylboronic acid 1,3-propanediol esterBenzonitrile, 2-(1,3,2-dioxaborinan-2-yl)-MFCD040390122-(2-Cyanophenyl)-1,3,2-dioxaborinane2-CYANOPHENYLBORONIC ACID,1,3-PROPANEDIOL

Show more names

AKOS BRN-0170Perampanel Impurity 3Perampanel Intermediate 42-(1,3,2-Dioxaborinan-2-yl)boronic acid 1,3-propanedioL2-(1,3,2-Dioxaborin-2-yl)benzonitrile2-(1,3,2-Dioxaborolan-2-yl)benzonitrile

2-Cyanophenylboronic acid 1,3-propanediol cyclic ester2-Cyanophenylboronic acid 13-propanediol cyclic ester2-CYANOPHENYLBORONIC ACID, 1,3-PROPANEDIOL CYCLIC ESTERBenzonitrile,2-(1,3,2-dioxaborinan-2-yl)-2-(1,3,2-Dioxaborinan-2-yl)benzonitrile;2-Cyanophenylboronic acid propanediol ester2-CYANOBENZENEBORONIC ACID 1,3-PROPANEDIOL ESTERPerampanel intermediate

Database identifiers

CAS: 172732-52-4
PubChem CID: 3529602
DTXSID: DTXSID80393361
UNII: DMQ5GE4UM8
EC Number: 691-968-9
Nikkaji: J1.762.204H

Properties

Computed structural properties

Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 46 · 46-56 °C(lit.)
Boiling point: 372.4 · 372.4±25.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: solid
color: white
Stability: Hygroscopic
InChI: 1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChIKey: REQZFVYFYAZUMG-UHFFFAOYSA-N
SMILES: N#Cc1ccccc1B2OCCCO2
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile (EC: 691-968-9)

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: No
ridadr: 3439
hs_code: 2931900090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 13 - Non Combustible Solids
Hazard statements: H301-H315-H319-H335

Chemistry & industry

Applications · 1 item

Uses2-(2-Cyanophenyl)-1,3,2-dioxaborinane is used in the synthesis of AMPA receptor antagonists in the treatment of neurological diseases causing dysfunction of glutamatergic neurotransmission. Also used in the small scale synthesis of Perampanel (P285520), an AMPA receptor antagonist.