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| CAS No.: | 623-00-7 |
|---|---|
| Name: | 4-Bromobenzonitrile |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4BrN |
| Molecular Weight: | 182.019 |
| Synonyms: | Benzonitrile, p-bromo-;Benzonitrile, p-bromo- (8CI);Benzonitrile, 4-bromo-;1-Bromo-4-cyanobenzene;p-Bromobenzonitrile;4-Bromo Benzonitrile;4-bromophenylcarbonitrile; |
| EINECS: | 210-764-9 |
| Density: | 1.609 g/cm3 |
| Melting Point: | 110-115 °C(lit.) |
| Boiling Point: | 236.796 °C at 760 mmHg |
| Flash Point: | 97.011 °C |
| Solubility: | Very slightly soluble in water(0.2g/L). Soluble in alcohol and ether. |
| Appearance: | white to light yellow powder or flakes |
| Hazard Symbols: |
 Xn,  T,  Xi
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 61-36/37/39-26 |
| Transport Information: | UN 3439 6.1/PG 3 |
| PSA: | 23.79000 |
| LogP: | 2.32078 |
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- 557-21-1
zinc(II) cyanide
- 66107-30-0
4-bromophenyl trifluoromethanesulfonate
- 623-00-7
4-bromobenzenecarbonitrile
| Conditions | Yield |
|---|---|
| (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride | 100% |
- 79664-67-8
4-(3,3-diethyltriaz-1-en-1-yl)benzonitrile
- 623-00-7
4-bromobenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With cation exchange resin BioRad AG 50W-X12 (H+); lithium bromide In acetonitrile at 75℃; Product distribution; further solvent: THF, DMSO; | 99% |
| With chloro-trimethyl-silane; lithium bromide In acetonitrile at 60℃; for 0.333333h; | 95 % Chromat. |
| With sulfonic acid resin (H+ form); lithium bromide In acetonitrile for 0.5h; Mechanism; Heating; | 99 % Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromobenzenemethanol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tert-butylhypochlorite In dichloromethane at 20℃; for 1h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| With ammonium hydroxide; oxygen In tert-Amyl alcohol under 7500.75 Torr; for 16h; Green chemistry; | 99% |
| With ammonia; oxygen In tert-Amyl alcohol; water at 100℃; under 3750.38 Torr; for 4h; Autoclave; High pressure; | 99% |
- 25062-46-8, 34158-73-1, 40979-16-6
4-bromobenzaldehyde Oxime
- 623-00-7
4-bromobenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In tetrahydrofuran; ethyl acetate at 20℃; for 1h; Beckmann rearrangement; Inert atmosphere; | 99% |
| With iron(III) trifluoromethanesulfonate In toluene at 125℃; for 48h; Inert atmosphere; Green chemistry; | 71% |
| With 2,4,6-triphenylpyrylium tetrafluoroborate In acetonitrile at 40℃; under 750.075 Torr; for 24h; Molecular sieve; Irradiation; Inert atmosphere; | 65% |
| Conditions | Yield |
|---|---|
| With boron tribromide; dimethyl sulfoxide at 80℃; for 1h; Reagent/catalyst; Temperature; | 99% |
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate; N,N-dimethyl-formamide at 100℃; for 1h; Inert atmosphere; | 98% |
| With ammonium hydroxide; cerium(III) chloride heptahydrate; urea hydrogen peroxide adduct; potassium iodide at 60℃; for 4h; Reagent/catalyst; Time; | 98% |
| With sodium azide; sodium carbonate In acetonitrile at 0 - 25℃; for 0.5h; | 97% |
- 32787-75-0
4-bromobenzaldehyde N,N-dimethylhydrazone
- 623-00-7
4-bromobenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetonitrile at 55℃; for 60h; | 98% |
| With 2-phenyl-1,2-benzoisoselenazol-3(2H)-one; dihydrogen peroxide In methanol; water at 20℃; for 3h; | 92% |
| With dihydrogen peroxide In methanol; water at 20℃; for 0.166667h; | 89% |
- 25062-46-8, 40979-16-6, 34158-73-1
4-bromobenzaldehyde oxime
- 623-00-7
4-bromobenzenecarbonitrile
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride; dimethyl sulfoxide at 90℃; for 4h; | 98% |
| With acetonitrile for 1h; Reflux; Green chemistry; | 98% |
| With phosphoric acid diethyl ester 2-phenylbenzimidazol-1-yl ester; triethylamine In acetonitrile at 20℃; for 0.416667h; | 95% |
| Conditions | Yield |
|---|---|
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide for 2h; Product distribution; Ambient temperature; also in (C2H5O)3PO, other temperature, other time; | 97% |
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide for 2h; Ambient temperature; | 97% |
| With trichloromethyl chloroformate In various solvent(s) 0-5 deg C then heated to 60 deg C, 5 min; | 95% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 5h; Inert atmosphere; | 97% |
| With caesium carbonate In N,N-dimethyl-formamide at 130℃; for 10h; Schlenk technique; | 91% |
| With mesoporous silica SBA-15 supported Cu2O nanoparticles In N,N-dimethyl-formamide at 120℃; for 8h; Green chemistry; | 90% |
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Chemistry
IUPAC Name: 4-Bromobenzonitrile
Synonyms of 4-Bromobenzonitrile (CAS NO.623-00-7): 1-Bromo-4-cyanobenzene ; p-Bromobenzonitrile ; Benzonitrile, 4-bromo- ; Benzonitrile, p-bromo- (8CI)
CAS NO: 623-00-7
Molecular Formula: C7H4BrN
Molecular Weight: 182.02
Molecular Structure: 
EINECS: 210-764-9
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 23.79 Å2
Index of Refraction: 1.606
Molar Refractivity: 39.04 cm3
Molar Volume: 113.1 cm3
Surface Tension: 52.1 dyne/cm
Density: 1.6 g/cm3
Flash Point: 97 °C
Enthalpy of Vaporization: 47.36 kJ/mol
Boiling Point: 236.8 °C at 760 mmHg
Vapour Pressure: 0.0464 mmHg at 25°C
Melting Point: 110-115 °C(lit.)
Appearance: white to light yellow powder or flakes
Product Categories of 4-Bromobenzonitrile (CAS NO.623-00-7): FINE Chemical & INTERMEDIATES;blocks;Bromides;Carboxes;Halides;Phenyls & Phenyl-Het;Nitrile;Nitriles;Miscellaneous;Bromine Compounds;Benzonitriles (Building Blocks for Liquid Crystals);Building Blocks for Liquid Crystals;Functional Materials;Phenyls & Phenyl-Het;C6 to C7;Cyanides/Nitriles;Nitrogen Compounds
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. | |
| mouse | LD50 | oral | 237mg/kg (237mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |
Safety Profile
Safety Information about 4-Bromobenzonitrile (CAS NO.623-00-7):
Hazard Codes:
Xn,Xi 
T
Risk Statements: 36/37/38-20/21/22
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 61-36/37/39-26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3439 6.1/PG 3
WGK Germany: 2
RTECS: DI2460000
Hazard Note: Toxic/Irritant
HazardClass: 6.1
PackingGroup: III
HS Code: 29269095
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container.