CAS 89490-05-1 1-Cyclohexenylboronic acid (HCID 3862902)

Substructure search Find similar structures

Basic information

CAS: 89490-05-1
Standard SMILES: OB(O)C1=CCCCC1
InChIKey: XZWQKJXJNKYMAP-UHFFFAOYSA-N
Molecular formula: C6H11BO2
Average molar mass: 125.96 g/mol
Monoisotopic mass: 126.08520999

Names & identifiers

Preferred name: 1-Cyclohexenylboronic acid
IUPAC: cyclohexen-1-ylboronic acid
English name: 1-Cyclohexenylboronic acid
Molecular formula: C6H11BO2
Molecular weight: 125.96

Names & synonyms

1-cyclohexenylboronic AcidRefChem:431640689-061-889490-05-1cyclohex-1-en-1-ylboronic acidcyclohexen-1-ylboronic acidcyclohexenylboronic acid1-CYCLOHEXEN-1-YL-BORONIC ACID1-Cyclohexen-1-ylboronic acid(CYCLOHEX-1-EN-1-YL)BORONIC ACIDCYCLOHEX-1-ENYLBORONIC ACIDCyclohexen-1-yl-Boronic Acid

Show more names

1-Cyclohexene boric acidohexen-1-yLCyclohexene boric acid1-Boronocyclohex-1-eneCLOHEXEN-1-YLBORONIC ACIDCyclohexene-1-boronicacid

MFCD02179497CYCLOHEXENE-1-BORONIC ACIDcyclohexen-1-yl boronic acid1-cyclohexeneboronic acidBoronic acid, 1-cyclohexen-1-yl-cyclohexene boronic acidcyclohexen-2-ylboronic acidcyclohex-1-en-ylboronic acid

Database identifiers

CAS: 89490-05-1
PubChem CID: 3862902
DTXSID: DTXSID90397532
UNII: EYS87MAP7B
EC Number: 689-061-8
Nikkaji: J1.739.225E

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 165 °C · 165°C
Boiling point: 261.9 · 261.9±33.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: Powder
pka: 9.43 · 9.43±0.20(Predicted)
color: White to off-white
InChI: InChI=1S/C6H11BO2/c8-7(9)6-4-2-1-3-5-6/h4,8-9H,1-3,5H2
InChIKey: XZWQKJXJNKYMAP-UHFFFAOYSA-N
SMILES: C1CCCCC=1B(O)O
CAS DataBase Reference: 89490 · 89490-05-1(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

wgk: WGK 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-60-37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses1-Cyclohexenylboronic acid serves as an alkenyl substrate in a one-pot bimetal catalytic system with DABSO and O-benzoyl hydroxylamines to afford the corresponding sulfonamide product 4-(1-cyclohexen-1-ylsulfonyl)morpholine[2].