Product Name

  • Name

    2-BROMO-5-METHOXYBENZONITRILE

  • EINECS
  • CAS No. 138642-47-4
  • Article Data7
  • CAS DataBase
  • Density 1.563 g/cm3
  • Solubility
  • Melting Point 90-92 °C
  • Formula C8H6BrNO
  • Boiling Point 292.774 °C at 760 mmHg
  • Molecular Weight 212.046
  • Flash Point 130.865 °C
  • Transport Information UN 3439
  • Appearance
  • Safety 36/37
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 138642-47-4 (2-BROMO-5-METHOXYBENZONITRILE)
  • Hazard Symbols HarmfulXn
  • Synonyms 4-Bromo-3-cyanoanisole;4-Bromo-3-cyanoanisole, 6-Bromo-m-anisonitrile;2-BroMo-5-Methoxybenzonitrile 97%
  • PSA 33.02000
  • LogP 2.32938

2-Bromo-5-methoxybenzonitrile Specification

The Benzonitrile,2-bromo-5-methoxy- is an organic compound with the formula C8H6BrNO. With the CAS registry number 138642-47-4, the systematic name of this chemical is 2-bromo-5-methoxybenzonitrile. The product's categories are Aromatic Nitriles; C8 to C9Chemical Synthesis; Cyanides/Nitriles; New Products for Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks.

Physical properties about Benzonitrile,2-bromo-5-methoxy- are: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 32; (5)ACD/BCF (pH 7.4): 32; (6)ACD/KOC (pH 5.5): 415; (7)ACD/KOC (pH 7.4): 415; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 33.02 Å2; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 45.406 cm3; (13)Molar Volume: 135.637 cm3; (14)Polarizability: 18×10-24cm3; (15)Surface Tension: 51.129 dyne/cm; (16)Density: 1.563 g/cm3; (17)Flash Point: 130.865 °C; (18)Enthalpy of Vaporization: 53.23 kJ/mol; (19)Boiling Point: 292.774 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1Br)OC
(2)InChI: InChI=1/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
(3)InChIKey: ZQONVYONOASKIY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
(5)Std. InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N

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