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Cas Database |
| Name |
4-Bromo-3,5-dimethyl benzonitrile |
EINECS | 676-077-5 |
| CAS No. | 75344-77-3 | Density | 1.446 g/cm3 |
| PSA | 23.79000 | LogP | 2.93758 |
| Solubility | N/A | Melting Point |
135-137ºC |
| Formula | C9H8BrN | Boiling Point | 291.049 °C at 760 mmHg |
| Molecular Weight | 210.073 | Flash Point | 129.822 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Bromo-3,5-dimethylbenzonitrile;4-Bromo-3,5-dimethyl-benzonitrile; |
Article Data | 5 |
4-Bromo-3,5-dimethyl benzonitrile Synthetic route
- 400822-49-3
4-bromo-3,5-dimethylbenzaldehyde oxime
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| With carbon disulfide; sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In toluene at 20℃; for 20h; | 75% |
- 35510-00-0
2-bromo-5-(bromomethyl)-1,3-dimethylbenzene
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; iodine In acetonitrile at 60℃; for 4h; Solvent; Temperature; Inert atmosphere; | 73.5% |
- 400822-47-1
4-bromo-3,5-dimethylbenzaldehyde
A
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
B
- 400822-49-3
4-bromo-3,5-dimethylbenzaldehyde oxime
| Conditions | Yield |
|---|---|
| With pyridine; hydroxylamine hydrochloride In toluene for 2h; Heating; | A 39% B 56% |
- 864825-81-0
4-bromo-3,5-dimethylbenzamide
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride |
- 100189-84-2
1,4-dibromo-2,6-dimethylbenzene
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: nBuLi / diethyl ether; hexane / 0.75 h / -78 °C 1.2: 79 percent / diethyl ether; hexane / -78 - 20 °C 2.1: 39 percent / hydroxylamine hydrochloride; pyridine / toluene / 2 h / Heating View Scheme | |
| Multi-step reaction with 3 steps 1.1: nBuLi / diethyl ether; hexane / 0.75 h / -78 °C 1.2: 79 percent / diethyl ether; hexane / -78 - 20 °C 2.1: 56 percent / hydroxylamine hydrochloride; pyridine / toluene / 2 h / Heating 3.1: 75 percent / CS2; aq. NaOH; (nBu)4NHSO4 / toluene / 20 h / 20 °C View Scheme |
- 400822-47-1
4-bromo-3,5-dimethylbenzaldehyde
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 56 percent / hydroxylamine hydrochloride; pyridine / toluene / 2 h / Heating 2: 75 percent / CS2; aq. NaOH; (nBu)4NHSO4 / toluene / 20 h / 20 °C View Scheme |
- 7697-32-7
4-bromo-3,5-dimethylbenzoic acid
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride / Behandeln des erhaltenen Saeurechlorids mit wss. Ammoniak 2: phosphorus (V)-chloride View Scheme |
- 557-21-1
zinc(II) cyanide
- 864825-79-6
4-bromo-3,5-dimethylphenyl trifluoromethanesulfonate
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| copper(l) iodide; tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl acetamide; acetonitrile at 50 - 88℃; |
- 576-83-0
2,4,6-trimethylphenyl bromide
- 75344-77-3
4-bromo-3,5-dimethyl benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide; dibenzoyl peroxide / 1,2-dichloro-ethane / 2 h / 85 °C 2: ammonium hydroxide; iodine / acetonitrile / 4 h / 60 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With 3-(trifluoromethyl)quinoline; palladium diacetate; silver fluoride; N-acetylglycine at 80℃; for 18h; Overall yield = 65 %; |
4-Bromo-3,5-dimethyl benzonitrile Specification
The 4-Bromo-3,5-dimethyl benzonitrile with CAS registry number of 75344-77-3 is also called 4-Bromo-3,5-dimethylbenzonitrile. Its molecular formula is C9H8BrN, and its molecular weight is 210.07.
Physical properties about this chemical are: (1) ACD/LogP: 3.54; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3; (4) ACD/LogD (pH 7.4): 3; (5) ACD/BCF (pH 5.5): 202; (6) ACD/BCF (pH 7.4): 202; (7) ACD/KOC (pH 5.5): 1557; (8) ACD/KOC (pH 7.4): 1557; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 23.79 Å2; (13) Index of Refraction: 1.579; (14) Molar Refractivity: 48.287 cm3; (15) Molar Volume: 145.305 cm3; (16) Polarizability: 19.143×10-24 cm3; (17) Surface Tension: 47.085 dyne/cm; (18) Density: 1.446 g/cm3; (19) Flash Point: 129.822 °C; (20) Enthalpy of Vaporization: 53.046 kJ/mol; (21) Boiling Point: 291.049 °C at 760 mmHg; (22) Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(cc(c1Br)C)C#N;
(2) InChI: InChI=1/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3;
(3) InChIKey: AVXHSMPHQGFXRG-UHFFFAOYAH;
(4) Std. InChI: InChI=1S/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3;
(5) Std. InChIKey: AVXHSMPHQGFXRG-UHFFFAOYSA-N
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