Name: 3-IODO-4-METHYLBENZONITRILE
SKU: 42872-79-7

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Basic Information

Molecular Structure:
CAS No.:	42872-79-7
Name:	3-IODO-4-METHYLBENZONITRILE
Article Data:	3

Formula:	C₈H₆IN
Molecular Weight:	243.047
Synonyms:	3-Iodo-4-methylbenzonitrile;3-Iodo-p-tolunitrile;
Density:	1.789 g/cm³
Melting Point:	55-58 °C(lit.)
Boiling Point:	289.306 °C at 760 mmHg
Flash Point:	128.768 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36/37
PSA:	23.79000
LogP:	2.47128

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Specification

The Benzonitrile,3-iodo-4-methyl-, with the CAS registry number 42872-79-7, is also known as 3-Iodo-4-methylbenzonitrile. It belongs to the product categories of Aromatic Nitriles; Iodine Compounds; Nitriles; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C₈H₆IN and molecular weight is 243.0444. Its IUPAC name is called .

Physical properties of Benzonitrile,3-iodo-4-methyl-: (1)ACD/LogP: 3.90; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 162; (5)ACD/BCF (pH 7.4): 162; (6)ACD/KOC (pH 5.5): 1327; (7)ACD/KOC (pH 7.4): 1327; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.639; (10)Molar Refractivity: 48.866 cm³; (11)Molar Volume: 135.835 cm³; (12)Surface Tension: 52.274 dyne/cm; (13)Density: 1.789 g/cm³; (14)Flash Point: 128.768 °C; (15)Enthalpy of Vaporization: 52.86 kJ/mol; (16)Boiling Point: 289.306 °C at 760 mmHg; (17)Vapour Pressure: 0.002 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. Whenever you will contact it, please wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(C#N)cc1I
(2)InChI: InChI=1/C8H6IN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(3)InChIKey: YGXPQBKQVKASBM-UHFFFAOYAA