Product Name

  • Name

    2-(HEPTAFLUOROPROPYL)BENZIMIDAZOLE

  • EINECS
  • CAS No. 559-37-5
  • Article Data9
  • CAS DataBase
  • Density 1.559 g/cm3
  • Solubility
  • Melting Point 226-227°C
  • Formula C10H5F7N2
  • Boiling Point 269.6 °C at 760 mmHg
  • Molecular Weight 286.152
  • Flash Point 116.8 °C
  • Transport Information
  • Appearance
  • Safety 26-36/37/39
  • Risk Codes 20/21/22-36/37/38
  • Molecular Structure Molecular Structure of 559-37-5 (2-(HEPTAFLUOROPROPYL)BENZIMIDAZOLE)
  • Hazard Symbols IrritantXi
  • Synonyms 1H-Benzimidazole,2-(heptafluoropropyl)- (9CI);Benzimidazole, 2-(heptafluoropropyl)-(6CI,7CI,8CI);2-(Heptafluoropropyl)benzimidazole;NSC 512761;2-(heptafluoropropyl)-1H-benzimidazole;2-(Heptafluoro-n-propyl)benzimidazole;2-(Heptafluoropropyl)benzimidazole;2-Heptafluoropropyl-1H-benzoimidazole;2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-benzimidazole;
  • PSA 28.68000
  • LogP 3.85230

Synthetic route

heptafluorobutyric Acid
375-22-4

heptafluorobutyric Acid

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

Conditions
ConditionsYield
at 120℃; for 4h;90%
In neat (no solvent) at 120℃; for 4h; Product distribution; further perfluoroalkanecarboxylic acids or anhydrides; presence of polyphosphoric acid; variation of temperature and time;90%
With hydrogenchloride In benzene for 16h; Heating;32%
With hydrogenchloride
1,2-epoxy-1,1,2,3,3,4,4,4-octafluorobutane
3709-90-8

1,2-epoxy-1,1,2,3,3,4,4,4-octafluorobutane

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

A

2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

B

3-pentafluoroethyl-2(1H)-quinoxalinone
89995-28-8

3-pentafluoroethyl-2(1H)-quinoxalinone

Conditions
ConditionsYield
With sodium hydrogencarbonate In diethyl ether at 20℃; for 3h;A n/a
B 78%
...Expand
2-Acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxo-hexanoic acid ethyl ester
115479-06-6

2-Acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxo-hexanoic acid ethyl ester

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

A

2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

B

ethyl acetoacetate
141-97-9

ethyl acetoacetate

Conditions
ConditionsYield
In ethanol for 4h; Heating;A 74%
B n/a
...Expand
trans/cis-dodecafluoro-3,4-epoxyhexane
74728-99-7

trans/cis-dodecafluoro-3,4-epoxyhexane

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

A

2,3-bis(pentafluoroethyl)quinoxaline

2,3-bis(pentafluoroethyl)quinoxaline

B

2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
383-08-4

2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

C

2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

D

3-pentafluoroethyl-2(1H)-quinoxalinone
89995-28-8

3-pentafluoroethyl-2(1H)-quinoxalinone

Conditions
ConditionsYield
In N,N-dimethyl acetamide for 2.5h; Heating;A 4.4%
B 52%
C n/a
D n/a
Stage #1: trans/cis-dodecafluoro-3,4-epoxyhexane; 1,2-diamino-benzene In N,N-dimethyl acetamide at 100℃; for 2.5h;
Stage #2: With water In N,N-dimethyl acetamide cooling; Further byproducts given;		A 4.4%
B 52%
C n/a
D n/a
...Expand
1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexene

1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexene

2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

Conditions
ConditionsYield
With triethylamine In ethanol49%
2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

4,5,6,7-tetrachloro-2-heptafluoropropyl-1H-benzimidazole
1410095-92-9

4,5,6,7-tetrachloro-2-heptafluoropropyl-1H-benzimidazole

Conditions
ConditionsYield
With hydrogenchloride; nitric acid In water at 60℃; for 28h; Reflux;71%
2-heptafluoropropyl-1H-benzoimidazole
559-37-5

2-heptafluoropropyl-1H-benzoimidazole

4,5,6,7-Tetrabromo-2-heptafluoropropylbenzimidazole

4,5,6,7-Tetrabromo-2-heptafluoropropylbenzimidazole

Conditions
ConditionsYield
With bromine In water for 24h; Heating;55%

1H-Benzimidazole,2-(1,1,2,2,3,3,3-heptafluoropropyl)- Specification

The 1H-Benzimidazole,2-(1,1,2,2,3,3,3-heptafluoropropyl)-, with the CAS registry number 559-37-5, has the systematic name of 2-(heptafluoropropyl)-1H-benzimidazole. It belongs to the product categories of Imidazol & Benzimidazole. And the molecular formula of the chemical is C10H5F7N2.

The characteristics of 1H-Benzimidazole,2-(1,1,2,2,3,3,3-heptafluoropropyl)- are as followings: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.43; (5)ACD/BCF (pH 5.5): 7888.84; (6)ACD/BCF (pH 7.4): 7925.26; (7)ACD/KOC (pH 5.5): 21377.13; (8)ACD/KOC (pH 7.4): 21475.79; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 51.45 cm3; (15)Molar Volume: 183.5 cm3; (16)Polarizability: 20.39×10-24cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 1.559 g/cm3; (19)Flash Point: 116.8 °C; (20)Enthalpy of Vaporization: 48.72 kJ/mol; (21)Boiling Point: 269.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0119 mmHg at 25°C.

Preparation of 1H-Benzimidazole,2-(1,1,2,2,3,3,3-heptafluoropropyl)-: This chemical can be prepared by benzene-1,2-diamine and heptafluorobutyric acid. The reaction will need reagent neat. The reaction time is 4 hours with temperature of 120°C, and the yield is about 90%. 

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)C(F)(F)C(F)(F)c2nc1ccccc1n2
(2)InChI: InChI=1/C10H5F7N2/c11-8(12,9(13,14)10(15,16)17)7-18-5-3-1-2-4-6(5)19-7/h1-4H,(H,18,19)
(3)InChIKey: VZEYKZFVOPCTLV-UHFFFAOYAK

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