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3-(2-Bromoacetyl)benzonitrile

  • Name 3-(2-Bromoacetyl)benzonitrile
  • EINECSN/A
  • CAS No. 50916-55-7
  • Density1.56 g/cm3
  • PSA40.86000
  • LogP2.13588
  • SolubilityN/A
  • Melting Point65-67 °C
  • FormulaC9H6BrNO
  • Boiling Point317.7 °C at 760 mmHg
  • Molecular Weight224.057
  • Flash Point145.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36/37/39-45
  • Risk Codes20/21/22-34
  • Molecular Structure
    Molecular Structure of 50916-55-7 (3-(2-Bromoacetyl)benzonitrile)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data17

3-(2-Bromoacetyl)benzonitrile Specification

The IUPAC name of this chemical is 3-(2-bromoacetyl)benzonitrile. With the CAS registry number 50916-55-7, it is also named as Benzonitrile, 3-(2-bromoacetyl)-. The product's categories are Acetyl Halides; Phenyls & Phenyl-Het. In addition, the molecular formula C9H6BrNO and the molecular weight is 224.05.

The other characteristics of 3-(2-Bromoacetyl)benzonitrile can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.24; (6)ACD/BCF (pH 7.4): 11.24; (7)ACD/KOC (pH 5.5): 196.69; (8)ACD/KOC (pH 7.4): 196.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 48.41 cm3; (15)Molar Volume: 143.3 cm3; (16)Polarizability: 19.19×10-24 cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.56 g/cm3; (19)Flash Point: 145.9 °C; (20)Enthalpy of Vaporization: 55.91 kJ/mol; (21)Boiling Point: 317.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000378 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure. 
1. SMILES:N#Cc1cc(C(=O)CBr)ccc1
2. InChI:InChI=1/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2 
3. InChIKey:XWCGNFLHRINYCE-UHFFFAOYAO
4. Std. InChI:InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
5. Std. InChIKey:XWCGNFLHRINYCE-UHFFFAOYSA-N

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