3-Bromo-4-hydroxy-5-tert-butyl-benzonitrile supplier

Name
3-Bromo-5-tert-butyl-4-hydroxybenzonitrile
EINECS
CAS No. 4910-06-9
Density 1.44 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂BrNO
Boiling Point 285.9 °C at 760 mmHg
Molecular Weight 254.126
Flash Point 126.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Bromo-5-tert-butyl-4-hydroxybenzonitrile;
PSA 44.02000
LogP 3.32388

3-Bromo-4-hydroxy-5-tert-butyl-benzonitrile Specification

The 3-Bromo-4-hydroxy-5-tert-butyl-benzonitrile, with the CAS registry number 4910-06-9, is also known as Benzonitrile, 3-bromo-5-(1, 1-dimethylethyl)-4-hydroxy-. This chemical's molecular formula is C₁₁H₁₂BrNO and molecular weight is 254.1231. What's more, its IUPAC name is 3-Bromo-5-tert-butyl-4-hydroxybenzonitrile.

Physical properties about 3-Bromo-4-hydroxy-5-tert-butyl-benzonitrile are: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.99; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 628.16; (6)ACD/BCF (pH 7.4): 418.19; (7)ACD/KOC (pH 5.5): 3496.78; (8)ACD/KOC (pH 7.4): 2327.96; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 59.09 cm³; (15)Molar Volume: 176.1 cm³; (16)Polarizability: 23.42×10^-24 cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.44 g/cm³; (19)Flash Point: 126.7 °C; (20)Enthalpy of Vaporization: 54.61 kJ/mol; (21)Boiling Point: 285.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00158 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(C#N)cc(c1O)C(C)(C)C
(2) InChI: InChI=1/C11H12BrNO/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-5,14H,1-3H3
(3) InChIKey: VNGBEYAOVIWICC-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05158,

Product Name

3-Bromo-5-tert-butyl-4-hydroxybenzonitrile

3-Bromo-4-hydroxy-5-tert-butyl-benzonitrile Specification

Related Products

Hot Products