Products Categories
| CAS No.: | 99066-80-5 |
|---|---|
| Name: | 3-Cyano-5-nitro-benzoic acid methyl ester |
| Article Data: | 3 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6N2O4 |
| Molecular Weight: | 206.158 |
| Synonyms: | 3-CYANO-5-NITRO-BENZOIC ACID METHYL ESTER;3-CYANO-5-NITRO-BENZOIC ACID METHYL ESTER >98% |
| Density: | 1.39 g/cm3 |
| Boiling Point: | 334.8 °C at 760 mmHg |
| Flash Point: | 156.3 °C |
| PSA: | 95.91000 |
| LogP: | 1.77628 |
- 99170-93-1N-Methyl-2-oxazolamine
- 99724-17-1Dimethyl-pyrrolidin-3-ylmethyl-amine
- 99421-19-9ethyl 3-amino-6-chloro-5-cyano-2-methylisonicotinate
- 99689-20-02-Acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-2-D-glucose Methyl Ester
- 99183-99-04-Chloro-7-methoxy-1-indanone, 97%
- 99070-23-24-(2-bromoethoxy)-3-methoxybenzaldehyde
- 99662-46-1triphenyl(2-pyridylmethyl)phosphonium chloride hy
- 99735-47-4((R)-1-((R)-1-phenylethyl)pyrrolidin-3-yl)methanol
- 99735-45-2(R)-methyl 5-oxo-1-((R)-1-phenylethyl)pyrrolidine-3-carboxylate
- 99533-99-03'-MERCAPTOACETAMINOPHEN
- Total:15 Page 1 of 1 1
What can I do for you?
Get Best Price
Specification
The 3-Cyano-5-nitro-benzoic acid methyl ester, with its CAS registry number 99066-80-5, has the IUPAC name of methyl 3-cyano-5-nitrobenzoate. And it has the molecular formula of C9H6N2O4.
The characteristics of 3-Cyano-5-nitro-benzoic acid methyl ester are as follows: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 5.01; (6)ACD/BCF (pH 7.4): 5.01; (7)ACD/KOC (pH 5.5): 110.28; (8)ACD/KOC (pH 7.4): 110.28; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 95.91 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 48.46 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 19.21×10-24cm3; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 156.3 °C; (20)Enthalpy of Vaporization: 57.78 kJ/mol; (21)Boiling Point: 334.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000125 mmHg at 25°C; (23)Exact Mass: 206.032757; (24)MonoIsotopic Mass: 206.032757; (25)Topological Polar Surface Area: 95.9; (26)Heavy Atom Count: 15; (27)Complexity: 314; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 4; (30)Feature 3D Anion Count: 1; (31)Feature 3D Ring Count: 1; (32)Effective Rotor Count: 3; (33)Conformer Sampling RMSD: 0.6.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=CC(=C1)C#N)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3
(3)InChIKey: ZMVKXPKHCOWFDJ-UHFFFAOYSA-N