Basic Information | Post buying leads | Suppliers |
Name |
Benzoic acid, 4-methoxy-3-nitro-, methyl ester |
EINECS | N/A |
CAS No. | 40757-20-8 | Density | 1.294 g/cm3 |
PSA | 81.35000 | LogP | 1.91320 |
Solubility | N/A | Melting Point |
108-110 °C |
Formula | C9H9NO5 | Boiling Point | 350.7 °C at 760 mmHg |
Molecular Weight | 211.174 | Flash Point | 168.3 °C |
Transport Information | N/A | Appearance | crystals |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Methyl 4-methoxy-3-nitrobenzoate;4-Methoxy-3-nitrobenzoic acid methyl ester;3-Nitro-4-methoxybenzoic acid methyl ester; |
The Benzoic acid, 4-methoxy-3-nitro-, methyl ester, with the CAS registry number 40757-20-8, is also known as 3-Nitro-4-methoxybenzoic acid methyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C9H9NO5 and molecular weight is 211.17. What's more, its systematic name is methyl 4-methoxy-3-nitrobenzoate. It should be sealed and stored in a cool and dry place. You should not breathe dust. When using it, you must avoid contact with skin and eyes.
Physical properties of Benzoic acid, 4-methoxy-3-nitro-, methyl ester are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.79; (6)ACD/BCF (pH 7.4): 12.79; (7)ACD/KOC (pH 5.5): 215.73; (8)ACD/KOC (pH 7.4): 215.73; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 51.25 cm3; (15)Molar Volume: 163.1 cm3; (16)Polarizability: 20.31×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.294 g/cm3; (19)Flash Point: 168.3 °C; (20)Enthalpy of Vaporization: 59.54 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.3E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3
(3)InChIKey: ZUZYMTBOKNSYEB-UHFFFAOYSA-N