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Boronic acid, B-nonyl- (3088-78-6)

Identification
Name:Boronic acid, B-nonyl-
Synonyms:1-Nonaneboronicacid (6CI,7CI,8CI);Boronic acid, nonyl- (9CI);Nonylboronic acid;
CAS:3088-78-6
Molecular Formula: C9H21BO2
Molecular Weight: 172.07
InChI: InChI=1/C9H21BO2/c1-2-3-4-5-6-7-8-9-10(11)12/h11-12H,2-9H2,1H3
Molecular Structure: (C9H21BO2) 1-Nonaneboronicacid (6CI,7CI,8CI);Boronic acid, nonyl- (9CI);Nonylboronic acid;
Properties
Flash Point: 123.2°C
Boiling Point: 280.1°Cat760mmHg
Density:0.886g/cm3
Refractive index:1.431
Specification:

The 1-Nonaneboronic acid with the CAS number 3088-78-6 is also called Boronic acid, B-nonyl-. Both the systematic name and IUPAC name are nonylboronic acid. Its molecular formula is C9H21BO2. This chemical should be stored in dry and cool environment.

The properties of the 1-Nonaneboronic acid are: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 752.91; (6)ACD/BCF (pH 7.4): 752.1; (7)ACD/KOC (pH 5.5): 3988.18; (8)ACD/KOC (pH 7.4): 3983.88; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 18.46Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 50.24 cm3; (15)Molar Volume: 194 cm3; (16)Polarizability: 19.91×10-24cm3; (17)Surface Tension: 31.7 dyne/cm; (18)Enthalpy of Vaporization: 60.22 kJ/mol; (19)Vapour Pressure: 0.000465 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)CCCCCCCCC
(2)InChI: InChI=1/C9H21BO2/c1-2-3-4-5-6-7-8-9-10(11)12/h11-12H,2-9H2,1H3
(3)InChIKey: RHPOAOZKVCLNPE-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01866,

Flash Point: 123.2°C
Safety Data
 

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