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| CAS No.: | 559-37-5 |
|---|---|
| Name: | 2-(HEPTAFLUOROPROPYL)BENZIMIDAZOLE |
| Article Data: | 9 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C10H5F7N2 |
| Molecular Weight: | 286.152 |
| 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; |
| Density: | 1.559 g/cm3 |
| Melting Point: | 226-227°C |
| Boiling Point: | 269.6 °C at 760 mmHg |
| Flash Point: | 116.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 28.68000 |
| LogP: | 3.85230 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 375-22-4
heptafluorobutyric Acid
- 95-54-5
1,2-diamino-benzene
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
| Conditions | Yield |
|---|---|
| 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 |
- 3709-90-8
1,2-epoxy-1,1,2,3,3,4,4,4-octafluorobutane
- 95-54-5
1,2-diamino-benzene
A
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
B
- 89995-28-8
3-pentafluoroethyl-2(1H)-quinoxalinone
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In diethyl ether at 20℃; for 3h; | A n/a B 78% |
- 115479-06-6
2-Acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxo-hexanoic acid ethyl ester
- 95-54-5
1,2-diamino-benzene
A
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
B
- 141-97-9
ethyl acetoacetate
| Conditions | Yield |
|---|---|
| In ethanol for 4h; Heating; | A 74% B n/a |
- 74728-99-7
trans/cis-dodecafluoro-3,4-epoxyhexane
- 95-54-5
1,2-diamino-benzene
B
- 383-08-4
2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
C
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
D
- 89995-28-8
3-pentafluoroethyl-2(1H)-quinoxalinone
| Conditions | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| With triethylamine In ethanol | 49% |
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
- 1410095-92-9
4,5,6,7-tetrachloro-2-heptafluoropropyl-1H-benzimidazole
| Conditions | Yield |
|---|---|
| With hydrogenchloride; nitric acid In water at 60℃; for 28h; Reflux; | 71% |
- 559-37-5
2-heptafluoropropyl-1H-benzoimidazole
| Conditions | Yield |
|---|---|
| With bromine In water for 24h; Heating; | 55% |
- Total:21 Page 1 of 1 1
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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