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448961-57-7

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Basic Information
CAS No.: 448961-57-7
Name: 2,3-DiMethyl-4-Methoxybenzonitrile
Molecular Structure:
Molecular Structure of 448961-57-7 (2,3-DiMethyl-4-Methoxybenzonitrile)
Formula: C10H11NO
Molecular Weight: 161.20
Synonyms: 4-Methoxy-2,3-dimethyl-benzonitrile;
Density: 1.043 g/cm3
Boiling Point: 299.129 °C at 760 mmHg
Flash Point: 126.009 °C
PSA: 33.02000
LogP: 2.18368
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Specification

The 2,3-Dimethyl-4-methoxybenzonitrile, with the CAS registry number 448961-57-7, is also known as Benzonitrile,4-Methoxy-2,3-dimethyl-.  This chemical's molecular formula is C10H11NO and molecular weight is 161.20. What's more, its systematic name is 4-Methoxy-2,3-dimethyl-benzonitrile.

Physical properties of 2,3-Dimethyl-4-methoxybenzonitrile are: (1)ACD/LogP: 3.131; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 141.17; (6)ACD/BCF (pH 7.4): 141.17; (7)ACD/KOC (pH 5.5): 1203.38; (8)ACD/KOC (pH 7.4): 1203.38; (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: 1.519; (14)Molar Refractivity: 46.931 cm3; (15)Molar Volume: 154.625 cm3; (16)Polarizability: 18.605×10-24cm3; (17)Surface Tension: 39.722 dyne/cm; (18)Density: 1.043 g/cm3; (19)Flash Point: 126.009 °C; (20)Enthalpy of Vaporization: 53.91 kJ/mol; (21)Boiling Point: 299.129 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(c(ccc1C#N)OC)C
(2)Std. InChI: InChI=1S/C10H11NO/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-5H,1-3H3
(3)Std. InChIKey: XHSPYUUKGMWFGD-UHFFFAOYSA-N