CAS No.1122-91-4,4-Bromobenzaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1122-91-4
Name:	4-Bromobenzaldehyde
Article Data:	635
Cas Database

Formula:	C₇H₅BrO
Molecular Weight:	185.02
Synonyms:	Benzaldehyde,p-bromo- (6CI,8CI);1-Bromo-4-formylbenzene;4-Formylbromobenzene;4-Formylphenyl bromide;NSC 21638;p-Bromobenzaldehyde;
EINECS:	214-365-0
Density:	1.577 g/cm³
Melting Point:	55-58 °C
Boiling Point:	244 °C at 760 mmHg
Flash Point:	108.9 °C
Solubility:	insoluble in water
Appearance:	white crystalline solid
Hazard Symbols:	Xn,Xi
Risk Codes:	22-36/37/38-43
Safety:	26-36/37-36/37/39-22
PSA:	17.07000
LogP:	2.26160

Synthetic route

: 873-75-6
4-bromobenzenemethanol

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With dinitrogen tetraoxide; ferric nitrate for 0.08h; Ambient temperature; further oxidizing agent, further conditions and solvents;	100%
With butyltriphenylphosphonium chlorochromate In acetonitrile for 0.333333h; Heating;	100%
With 1H-imidazole; sodium periodate; manganese(III)-porphyrin complex immobilized on polystyrene In water; acetonitrile at 20℃; for 0.75h;	100%

: 55605-27-1
(4-bromophenyl)methylenediacetate

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With [NO(1+)18-crown-6H(NO3)2(1-)]; silica gel In dichloromethane at 20℃; for 0.0833333h;	100%
With caro's acid; silica gel In dichloromethane for 1.4h; Heating;	98%
With potassium tert-butylate; 3-Dimethylaminophenol In tetrahydrofuran for 0.0833333h;	97%

: 83521-65-7
2-(4-bromophenyl)-1,3-dithiolane

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With pyridine hydrogenfluoride; Selectfluor In dichloromethane at 20℃;	100%
With bromine; dimethyl sulfoxide In chloroform at 20℃; for 0.0666667h;	97%
With silica gel; ferric nitrate In hexane at 50℃; for 0.25h;	94%

: (E)-1-(4-bromobenzylidene)semicarbazide

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With caro's acid; silica gel In dichloromethane for 0.0833333h; Heating;	100%

: 2039-82-9
1-bromo-4-ethenyl-benzene

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With dihydrogen peroxide In water at 75℃; for 6h;	100%
With eosin Y; oxygen In dimethyl sulfoxide at 20℃; for 10h; Irradiation; Green chemistry;	95%
With oxygen at 110℃; for 12h; Green chemistry;	92%

: 100-52-7
benzaldehyde

A: 1122-91-4
4-bromo-benzaldehyde

B: 6630-33-7
ortho-bromobenzaldehyde

Conditions

Conditions	Yield
With sulfuric acid; C18H16Br4N2O3V; dihydrogen peroxide; potassium bromide In methanol; water at 20℃; for 2.33333h; Catalytic behavior;	A 100% B n/a

: 873-75-6
4-bromobenzenemethanol

: 98-95-3
nitrobenzene

A: 1122-91-4
4-bromo-benzaldehyde

B: 5877-51-0
N-(4-bromobenzylidene)aniline

Conditions

Conditions	Yield
With α,α,α-trifluorotoluene; titanium(IV) oxide In dodecane under 750.075 Torr; for 3h; Darkness; Inert atmosphere; Irradiation;	A n/a B 100%

...Expand

: 5798-75-4
Ethyl 4-bromobenzoate

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
Stage #1: Ethyl 4-bromobenzoate With morpholine; diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 3.16667h; Inert atmosphere; Stage #2: With diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 0.166667h; Inert atmosphere;	99%
With H2SiEt2; C15H27Br2CoN3; potassium tert-butylate In toluene at 50℃; for 12h; Inert atmosphere; Glovebox; Sealed tube;	51%
With naphthalene In tetrahydrofuran; hexane at 0℃; for 3h;	83 % Chromat.

: 873-75-6
4-bromobenzenemethanol

: 1774-35-2
di(p-tolyl) sulfoxide

A: 620-94-0
di-(p-tolyl)sulfane

B: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With per-rhenic acid In toluene for 17h; Reflux;	A 99% B 98%

...Expand

: C16H17BrO2

: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With silica-OSO3H; silica gel In toluene at 60 - 70℃; for 1h;	98%
With tetrachlorosilane; silica gel In toluene at 60 - 70℃; for 1h;	92%
With potassium sulfate; potassium hydrogensulfate; potassium peroxomonosulfate; aluminium trichloride In acetonitrile Heating;

Raw Materials

589-87-7

7726-95-6

586-76-5

108-86-1

18469-37-9

57042-07-6

556-63-8

66107-30-0

Downstream Products

105-13-5

34367-36-7

49678-04-8

13041-70-8

99-90-1

994-49-0

613-42-3

34784-05-9

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 4-Bromobenzaldehyde is 4-bromobenzaldehyde. With the CAS registry number 1122-91-4, it is also named as Benzaldehyde, p-bromo-. The product's categories are Fine Chemical & Intermediates; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Benzaldehyde (Building Blocks for Liquid Crystals); Bifunctional Compounds (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Aldehydes; C7; Carbonyl Compounds. Besides, it is white crystalline solid, which should be stored in sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₇H₅BrO and molecular weight is 185.02.

The other characteristics of this product can be summarized as: (1)EINECS: 214-365-0; (2)ACD/LogP: 2.57; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.57; (5)ACD/LogD (pH 7.4): 2.57; (6)ACD/BCF (pH 5.5): 53.02; (7)ACD/BCF (pH 7.4): 53.02; (8)ACD/KOC (pH 5.5): 597.02; (9)ACD/KOC (pH 7.4): 597.02; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 40.69 cm³; (15)Molar Volume: 117.2 cm³; (16)Surface Tension: 44.4 dyne/cm; (17)Density: 1.577 g/cm³; (18)Flash Point: 108.9 °C; (19)Melting Point: 55-58 °C; (20)Enthalpy of Vaporization: 48.11 kJ/mol; (21)Boiling Point: 244 °C at 760 mmHg; (22)Vapour Pressure: 0.0311 mmHg at 25 °C.

Preparation of 4-Bromobenzaldehyde: please add Bromine to Parabromotoluene at the temperature of 105-110 °C. And then the temperature should be rose to 150 °C. Afterwards, please add Calcium carbonate and water to stir. After heating and reflux for 15 min, it would be hydrolyzed. And you can obtain this chemical after steam distillation.

Uses of 4-Bromobenzaldehyde: this chemical is used as intermediate of pharmaceutical and dyes. It is also used in organic synthesis. Furthermore, it can be used to produce 4-Bromo-benzoic acid.

This reaction needs 30percent Hydrogen peroxide, 5 molpercent Benzeneseleninic acid and Tetrahydrofuran by heating for 7 hours. The yield is 97 %.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. Please do not breathe dust. It is also irritating to eyes, respiratory system and skin. Moreovewr, it may cause sensitization by skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=Cc1ccc(Br)cc1
(2)InChI: InChI=1/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
(3)InChIKey: ZRYZBQLXDKPBDU-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
(5)Std. InChIKey: ZRYZBQLXDKPBDU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	389mg/kg (389mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
mouse	LD50	oral	1230mg/kg (1230mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.