CAS No.98475-07-1,Methyl 2-bromomethyl-3-nitrobenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	98475-07-1
Name:	Methyl 2-bromomethyl-3-nitrobenzoate
Article Data:	64

Formula:	C₉H₈BrNO₄
Molecular Weight:	274.071
Synonyms:	2-(Bromomethyl)-3-nitrobenzoicacid methyl ester;Methyl 2-(bromomethyl)-3-nitrobenzoate;
EINECS:	619-354-8
Density:	1.624 g/cm³
Melting Point:	72-74 °C
Boiling Point:	370.9 °C at 760 mmHg
Flash Point:	178.1 °C
Appearance:	pale yellow solid
PSA:	72.12000
LogP:	2.79950

Synthetic route

: 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane Reflux;	100%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In dichloromethane for 16h; Heating;	98%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In acetic acid methyl ester at 57℃; for 18h;	98%

N-bromo-succinimide (NBS): N-bromo-succinimide (NBS)

: 62621-09-4
methyl 2-methyl-4-nitrobenzoate

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
With azobisisobutyronitrile In tetrachloromethane; hexane; dichloromethane	98%

: 60-29-7
diethyl ether

: 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane	88.3%

: 3-nitro-2-[(triphenyl-λ5-phosphanylidene)-methyl]-benzoic acid methyl ester

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: CH2Cl2 2: benzoyl peroxide; bromine / CCl4 / 46 h / Irradiation; heating View Scheme

: N-bromosuccinamide

: 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester

: 94-36-0
dibenzoyl peroxide

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
In tetrachloromethane; ethyl acetate

...Expand

: 109-69-3
n-Butyl chloride

: 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane; cyclohexane

: 1975-50-4
2-methyl-3-nitrobenzic acid

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / 5 h / Reflux 2: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / Reflux View Scheme
Multi-step reaction with 2 steps 1.1: thionyl chloride / dichloromethane / Reflux 1.2: Reflux 2.1: bromine / tetrachloromethane / 20 °C View Scheme
Multi-step reaction with 2 steps 1: bis(trichloromethyl) carbonate / N,N-dimethyl-formamide / 6 h / Reflux 2: N-Bromosuccinimide; dibenzoyl peroxide / 8 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: sulfuric acid / 24 h / Inert atmosphere; Reflux 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / benzene / 24 h / Inert atmosphere; Reflux View Scheme

: 74-89-5
methylamine

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

: 682757-52-4
2-methyl-4-nitroisoindolin-1-one

Conditions

Conditions	Yield
In tetrahydrofuran; water at 20℃; for 18h; Inert atmosphere;	100%
In tetrahydrofuran; water at 20 - 60℃; for 8h;	91.9%
In methanol at 20℃; for 3h;	50%

: 24666-56-6
rac-α-aminoglutarimide hydrochloride

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

: 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Conditions

Conditions	Yield
Stage #1: rac-α-aminoglutarimide hydrochloride With triethylamine In dimethyl sulfoxide for 0.166667h; Inert atmosphere; Stage #2: 2-bromomethyl-3-nitro-benzoic acid methyl ester In dimethyl sulfoxide at 50 - 55℃; for 12.3333h; Inert atmosphere;	99.73%
With sodium carbonate at 100℃; for 0.75h; Reagent/catalyst; Temperature; Inert atmosphere;	98.5%
With sodium carbonate In acetonitrile at 70℃; for 8h; Solvent; Reagent/catalyst; Temperature;	98.8%

: 603-35-0
triphenylphosphine

: 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester

: (2-carbomethoxy-6-nitrobenzyl)triphenylphosphonium bromide

Conditions

Conditions	Yield
In chloroform for 1h; Heating;	99%
In chloroform for 1.5h; Reflux;

Raw Materials

60-29-7

59382-59-1

109-69-3

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Specification

The Benzoic acid,2-(bromomethyl)-3-nitro-, methyl ester is an organic compound with the formula C₉H₈BrNO₄. The IUPAC name of this chemical is methyl 2-(bromomethyl)-3-nitrobenzoate. With the CAS registry number 98475-07-1, it is also named as 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester.

Physical properties about Benzoic acid,2-(bromomethyl)-3-nitro-, methyl ester are: (1)ACD/LogP: 2.52; (2)ACD/LogD (pH 5.5): 2.52; (3)ACD/LogD (pH 7.4): 2.52; (4)ACD/BCF (pH 5.5): 48.39; (5)ACD/BCF (pH 7.4): 48.39; (6)ACD/KOC (pH 5.5): 559.18; (7)ACD/KOC (pH 7.4): 559.18; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 72.12 Å²; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 57.21 cm³; (13)Molar Volume: 168.6 cm³; (14)Polarizability: 22.68×10^-24cm³; (15)Surface Tension: 53.6 dyne/cm; (16)Density: 1.624 g/cm³; (17)Flash Point: 178.1 °C; (18)Enthalpy of Vaporization: 61.78 kJ/mol; (19)Boiling Point: 370.9 °C at 760 mmHg; (20)Vapour Pressure: 1.07E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1c(cccc1[N+]([O-])=O)C(=O)OC
(2)InChI: InChI=1/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
(3)InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
(5)Std. InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N