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Name
5-BROMO-2-NITRO-BENZOIC ACID METHYL ESTER
- EINECS
- CAS No. 883554-93-6
- Article Data5
- CAS DataBase
- Density 1.673 g/cm3
- Solubility
- Melting Point 70-71°C
- Formula C8H6BrNO4
- Boiling Point 314 °C at 760 mmHg
- Molecular Weight 260.044
- Flash Point 143.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 5-BROMO-2-NITRO-BENZOIC ACID METHYL ESTER;Methyl 5-bromo-2-nitrobenzoate;Methyl 2-nitro-5-broMobenzoate
- PSA 72.12000
- LogP 2.66710
5-Bromo-2-nitrobenzoic acid methyl ester Specification
The Benzoic acid,5-bromo-2-nitro-, methyl ester, with CAS registry number 883554-93-6, has the systematic name of methyl 5-bromo-2-nitrobenzoate. Besides this, it is also called 5-Bromo-2-nitro-benzoic acid methyl ester. And the chemical formula of this chemical is C8H6BrNO4.
Physical properties of Benzoic acid,5-bromo-2-nitro-, methyl ester: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.13; (6)ACD/BCF (pH 7.4): 26.13; (7)ACD/KOC (pH 5.5): 359.76; (8)ACD/KOC (pH 7.4): 359.76; (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: 143.7 °C; (20)Enthalpy of Vaporization: 55.51 kJ/mol; (21)Boiling Point: 314 °C at 760 mmHg; (22)Vapour Pressure: 0.000481 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(Br)cc1C(=O)OC
(2)InChI: InChI=1/C8H6BrNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
(3)InChIKey: IXVNSGSUEVSJIF-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
(5)Std. InChIKey: IXVNSGSUEVSJIF-UHFFFAOYSA-N
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