CAS No.772-33-8,2-HYDROXY-5-NITROBENZYL BROMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	772-33-8
Name:	2-HYDROXY-5-NITROBENZYL BROMIDE
Article Data:	3

Formula:	C₇H₆BrNO₃
Molecular Weight:	232.034
Synonyms:	o-Cresol, alpha-bromo-4-nitro-;alpha-Bromo-4-nitro-o-cresol;2-(Bromomethyl)-4-nitrophenol;a-Bromo-4-nitro-o-cresol;Koshland's Reagent;
EINECS:	212-248-9
Density:	1.795 g/cm³
Melting Point:	144-149 °C
Boiling Point:	383 °C at 760 mmHg
Flash Point:	185.5 °C
Appearance:	Beige to yellow crystalline powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 3261 8/PG 2
PSA:	66.05000
LogP:	2.71850

Synthetic route

: 2973-19-5
2-hydroxy-5-nitrobenzyl chloride

: 772-33-8
Koshlands reagent I

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid at 70 - 80℃;

5-nitro-2-oxy-benzyl acetate: 5-nitro-2-oxy-benzyl acetate

: 772-33-8
Koshlands reagent I

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid at 70 - 80℃;

: 883715-40-0
2-(2-methyl-4-nitrophenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane

: 772-33-8
Koshlands reagent I

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / acetonitrile / 2 h / 90 °C / Inert atmosphere 2: dihydrogen peroxide; water / 20 °C View Scheme

: 1030832-68-8
2-(2-(bromomethyl)-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

A: 76-09-5
2,3-dimethyl-2,3-butane diol

B: 772-33-8
Koshlands reagent I

C: 11113-50-1
boric acid

Conditions

Conditions	Yield
With water; dihydrogen peroxide at 20℃; Kinetics;

...Expand

: 7149-70-4
2-bromo-5-nitrotoluene

: 772-33-8
Koshlands reagent I

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 48 h / 85 °C / Inert atmosphere 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / acetonitrile / 2 h / 90 °C / Inert atmosphere 3: dihydrogen peroxide; water / 20 °C View Scheme

: 772-33-8
Koshlands reagent I

: 2-Hydroxy-5-nitro-benzyl hexamethylenetetramine Hydrobromide

Conditions

Conditions	Yield
With hexamethylenetetramine In chloroform	100%

: 33342-99-3, 160751-58-6, 160751-59-7
(+/-)-2-methyl-1-phenylpyrrolidine

: 772-33-8
Koshlands reagent I

: 2-(4-(2-methylpyrrolidin-1-yl)benzyl)-4-nitrophenol

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In dichloromethane at 20℃; for 24h; Inert atmosphere;	99%

: 4096-20-2
N-phenyl piperidine

: 772-33-8
Koshlands reagent I

: 4-nitro-2-(4-(piperidin-1-yl)benzyl)phenol

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In dichloromethane at 20℃; for 24h; Inert atmosphere;	99%

: 479-59-4
julolidine

: 772-33-8
Koshlands reagent I

: 4-nitro-2-((2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methyl)phenol

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In dichloromethane at 20℃; for 24h; Inert atmosphere;	99%

: 772-33-8
Koshlands reagent I

: 91-66-7
N,N-diethylaniline

: 2-(4-(diethylamino)benzyl)-4-nitrophenol

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In dichloromethane at 20℃; for 24h; Inert atmosphere;	99%

Raw Materials

883715-40-0

7149-70-4

2973-19-5

Downstream Products

594-65-0

39224-61-8

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Specification

The Phenol,2-(bromomethyl)-4-nitro- with CAS registry number of 772-33-8 is also known as 2-Hydroxy-5-nitrobenzyl bromide. The IUPAC name is 2-(Bromomethyl)-4-nitrophenol. Its EINECS registry number is 212-248-9. In addition, the formula is C₇H₆BrNO₃ and the molecular weight is 232.03. This chemical is a beige to yellow crystalline powder that may destroy living tissue on contact. It should be sealed in cool, dry place away from oxidants.

Physical properties about Phenol,2-(bromomethyl)-4-nitro- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 25.75; (6)ACD/BCF (pH 7.4): 1.74; (7)ACD/KOC (pH 5.5): 336.74; (8)ACD/KOC (pH 7.4): 22.75; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.653; (13)Molar Refractivity: 47.32 cm³; (14)Molar Volume: 129.1 cm³; (15)Surface Tension: 64.9 dyne/cm; (16)Density: 1.795 g/cm³; (17)Flash Point: 185.5 °C; (18)Enthalpy of Vaporization: 65.62 kJ/mol; (19)Boiling Point: 383 °C at 760 mmHg; (20)Vapour Pressure: 2.05E-06 mmHg at 25 °C.

Uses of Phenol,2-(bromomethyl)-4-nitro-: it is used to produce 2-hydroxy-5-nitrobenzylcyanide by reaction with lithium cyanide. The reaction occurs with solvents tetrahydrofuran, dimethylformamide and other condition of heating for 3 hours. The yield is about 72%.

Phenol,2-(bromomethyl)-4-nitro- is used to produce 2-hydroxy-5-nitrobenzylcyanide by reaction with lithium cyanide.

When you are using this chemical, please be cautious about it. As a chemical, it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])CBr)O
2. InChI: InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
3. InChIKey: KFDPCYZHENQOBV-UHFFFAOYSA-N