2H-1-Benzopyran-3-carbonitrile,6-bromo- supplier

Name
6-BROMO-2H-CHROMENE-3-CARBONITRILE
EINECS
CAS No. 57543-68-7
Article Data8
CAS DataBase
Density 1.65 g/cm³
Solubility
Melting Point
Formula C₁₀H₆BrNO
Boiling Point 360.6 °C at 760 mmHg
Molecular Weight 236.068
Flash Point 171.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-bromo-2h-1-benzopyran-3-carbonitril;BUTTPARK 52\08-03;6-Bromo-2h-chromene-3-carbonitrile;6-Bromo-2H-1-benzopyran-3-carbonitrile;
PSA 33.02000
LogP 2.74848

2H-1-Benzopyran-3-carbonitrile,6-bromo- Specification

The CAS register number of 2H-1-Benzopyran-3-carbonitrile,6-bromo- is 57543-68-7. It also can be called as 6-Bromo-2H-1-benzopyran-3-carbonitrile and the IUPAC name about this chemical is 6-bromo-2H-chromene-3-carbonitrile. The molecular formula about this chemical is C₁₀H₆BrNO and the molecular weight is 236.06.

Physical properties about 2H-1-Benzopyran-3-carbonitrile,6-bromo- are: (1)ACD/LogP: 3.68; (2)ACD/LogD (pH 5.5): 3.68; (3)ACD/LogD (pH 7.4): 3.68; (4)ACD/BCF (pH 5.5): 366.2; (5)ACD/BCF (pH 7.4): 366.2; (6)ACD/KOC (pH 5.5): 2380.74; (7)ACD/KOC (pH 7.4): 2380.74; (8)#H bond acceptors: 2; (9)Polar Surface Area: 33.02 Å²; (10)Index of Refraction: 1.652; (11)Molar Refractivity: 52.3 cm³; (12)Molar Volume: 142.9 cm³; (13)Polarizability: 20.73x10^-24cm³; (14)Surface Tension: 59.6 dyne/cm; (15)Density: 1.65 g/cm³; (16)Flash Point: 171.9 °C; (17)Enthalpy of Vaporization: 60.64 kJ/mol; (18)Boiling Point: 360.6 °C at 760 mmHg; (19)Vapour Pressure: 2.19E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1OCC(/C#N)=C\c1c2
(2)InChI: InChI=1/C10H6BrNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
(3)InChIKey: SIAGUJHXCCKDQM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H6BrNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
(5)Std. InChIKey: SIAGUJHXCCKDQM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1gm/kg (1000mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 81, 1976.

Product Name

6-BROMO-2H-CHROMENE-3-CARBONITRILE

2H-1-Benzopyran-3-carbonitrile,6-bromo- Specification

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