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Methyl 2-bromo-3-nitrobenzoate

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Name

Methyl 2-bromo-3-nitrobenzoate

EINECS N/A
CAS No. 5337-09-7 Density 1.673g/cm3
PSA 72.12000 LogP 2.66710
Solubility N/A Melting Point 77 °C(Solv: methanol (67-56-1))
Formula C8H6BrNO4 Boiling Point 300°Cat760mmHg
Molecular Weight 260.044 Flash Point 135.2°C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5337-09-7 (METHYL 2-BROMO-3-NITROBENZOATE) Hazard Symbols N/A
Synonyms

2-Bromo-3-nitrobenzoicacid methyl ester;Methyl 2-bromo-3-nitrobenzoate;NSC 10344;NSC 409;

Article Data 17

Methyl 2-bromo-3-nitrobenzoate Specification

The Methyl 2-bromo-3-nitrobenzoate, with the CAS registry number 5337-09-7, is also called benzoic acid, 2-bromo-3-nitro-, methyl ester. It belongs to the category of pharmacetical. And the molecular formula of the chemical is C8H6BrNO4
 
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.45; (6)ACD/BCF (pH 7.4): 18.45; (7)ACD/KOC (pH 5.5): 280.41; (8)ACD/KOC (pH 7.4): 280.41; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 52.26 cm3; (15)Molar Volume: 155.3 cm3; (16)Polarizability: 20.71×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.673 g/cm3; (19)Flash Point: 135.2 °C; (20)Enthalpy of Vaporization: 54 kJ/mol; (21)Boiling Point: 300 °C at 760 mmHg; (22)Vapour Pressure: 0.00115 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cccc(C(=O)OC)c1Br
(2)InChI: InChI=1/C8H6BrNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
(3)InChIKey: YUWPKYJCYRFBJT-UHFFFAOYAK

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