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| CAS No.: | 3556-60-3 |
|---|---|
| Name: | 3-METHOXY-4-METHYLBENZONITRILE |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | 4-Methyl-3-methoxybenzonitrile;3-Methoxy-4-methylcyanobenzene;3-Methoxy-4-methylbenzonitrile;m-Anisonitrile,4-methyl- (7CI,8CI); |
| Density: | 1.062 g/cm3 |
| Melting Point: | 51-52.5℃ |
| Boiling Point: | 247.174 °C at 760 mmHg |
| Flash Point: | 102.853 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 33.02000 |
| LogP: | 1.87528 |
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Specification
The Benzonitrile,3-methoxy-4-methyl-, with the CAS registry number 3556-60-3, has the systematic name of 3-methoxy-4-methylbenzonitrile. It is a kind of irritant chemical, and belongs to the following product categories: Aromatic Nitriles; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitriles. And the molecular formula of the chemical is C9H9NO.
The characteristics of Benzonitrile,3-methoxy-4-methyl- are as followings: (1)ACD/LogP: 2.73; (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): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 260; (8)ACD/KOC (pH 7.4): 260; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 42.308 cm3; (15)Molar Volume: 138.61 cm3; (16)Polarizability: 16.772×10-24cm3; (17)Surface Tension: 40.613 dyne/cm; (18)Density: 1.062 g/cm3; (19)Flash Point: 102.853 °C; (20)Enthalpy of Vaporization: 48.432 kJ/mol; (21)Boiling Point: 247.174 °C at 760 mmHg; (22)Vapour Pressure: 0.026 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc(cc1OC)C#N
(2)InChI: InChI=1/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3
(3)InChIKey: QLJZMAGXHHXXMS-UHFFFAOYAJ