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Name |
Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester |
EINECS | N/A |
CAS No. | 100487-82-9 | Density | 1.61 g/cm3 |
PSA | 72.12000 | LogP | 2.59600 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H8BrNO4 | Boiling Point | 331.702 °C at 760 mmHg |
Molecular Weight | 274.071 | Flash Point | 154.408 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(4-Bromo-2-nitrophenyl)aceticacid methyl ester;2-(4-Bromo-2-nitrophenyl)acetic acid methyl ester;Methyl (4-bromo-2-nitrophenyl)acetate;Methyl 2-(4-bromo-2-nitrophenyl)acetate; |
Article Data | 22 |
The Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester, with the CAS registry number 100487-82-9, is also known as Methyl 2-(4-bromo-2-nitrophenyl)acetate. It belongs to the product categories of blocks; Bromides; Carboxes. This chemical's molecular formula is C9H8BrNO4 and molecular weight is 274.0681. What's more, its systematic name is Methyl (4-bromo-2-nitrophenyl)acetate.
Physical properties about Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 31; (6)ACD/BCF (pH 7.4): 31; (7)ACD/KOC (pH 5.5): 410; (8)ACD/KOC (pH 7.4): 410; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 56.445 cm3; (15)Molar Volume: 170.266 cm3; (16)Polarizability: 22.377×10-24 cm3; (17)Surface Tension: 50.712 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 154.408 °C; (20)Enthalpy of Vaporization: 57.44 kJ/mol; (21)Boiling Point: 331.702 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(c(CC(=O)OC)cc1)N(=O)=O
(2) InChI: InChI=1/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3
(3) InChIKey: KHXUTOLCCFWPDH-UHFFFAOYAB