4-Bromobenzonitrile supplier

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Cas Database

Name	4-Bromobenzonitrile	EINECS	210-764-9
CAS No.	623-00-7	Density	1.609 g/cm³
PSA	23.79000	LogP	2.32078
Solubility	Very slightly soluble in water(0.2g/L). Soluble in alcohol and ether.	Melting Point	110-115 °C(lit.)
Formula	C₇H₄BrN	Boiling Point	236.796 °C at 760 mmHg
Molecular Weight	182.019	Flash Point	97.011 °C
Transport Information	UN 3439 6.1/PG 3	Appearance	white to light yellow powder or flakes
Safety	61-36/37/39-26	Risk Codes	22-36/37/38-20/21/22
Molecular Structure		Hazard Symbols	Xn, T, Xi
Synonyms	Benzonitrile, p-bromo-;Benzonitrile, p-bromo- (8CI);Benzonitrile, 4-bromo-;1-Bromo-4-cyanobenzene;p-Bromobenzonitrile;4-Bromo Benzonitrile;4-bromophenylcarbonitrile;	Article Data	334

4-Bromobenzonitrile Synthetic route

: 557-21-1
zinc(II) cyanide

: 66107-30-0
4-bromophenyl trifluoromethanesulfonate

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

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

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.

: 873-75-6
4-bromobenzenemethanol

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

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

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%

: 2863-98-1
4-hydrazinobenzonitrile hydrochloride

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

Conditions	Yield
With boron tribromide; dimethyl sulfoxide at 80℃; for 1h; Reagent/catalyst; Temperature;	99%

: 1122-91-4
4-bromo-benzaldehyde

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

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

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

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%

: 698-67-9
p-bromobenzamide

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

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%

: 589-87-7
1,4-bromoiodobenzene

: potassium ferrocyanide

: 623-00-7
4-bromobenzenecarbonitrile

Conditions

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%

4-Bromobenzonitrile Chemical Properties

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

4-Bromobenzonitrile 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.

4-Bromobenzonitrile Safety Profile

Safety Information about 4-Bromobenzonitrile (CAS NO.623-00-7):
Hazard Codes: Harmful Xn,Xi Toxic 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

4-Bromobenzonitrile 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.

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4-Bromobenzonitrile

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