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80407-66-5

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Basic Information
CAS No.: 80407-66-5
Name: 4-(2-methoxyethoxy)benzonitrile
Article Data: 2
Molecular Structure:
Molecular Structure of 80407-66-5 (4-(2-methoxyethoxy)benzonitrile)
Formula: C10H11NO2
Molecular Weight: 177.20
Synonyms: 4-(2-methoxyethoxy)benzonitrile;UKRORGSYN-BB BBV-086540
Density: 1.09 g/cm3
Melting Point: 44-45℃
Boiling Point: 306.6 °C at 760 mmHg
Flash Point: 122.1 °C
PSA: 42.25000
LogP: 1.58348
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Specification

The Benzonitrile, 4-(2-methoxyethoxy)- is an organic compound with the formula C10H11NO2. The IUPAC name of this chemical is 4-(2-methoxyethoxy)benzonitrile and the CAS registry number is 80407-66-5. In addition, the molecular weight is 177.20.

The other characteristics of Benzonitrile, 4-(2-methoxyethoxy)- can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.66; (6)ACD/BCF (pH 7.4): 8.66; (7)ACD/KOC (pH 5.5): 163.16; (8)ACD/KOC (pH 7.4): 163.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 48.68 cm3; (15)Molar Volume: 161.8 cm3; (16)Polarizability: 19.3×10-24 cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 122.1 °C; (20)Enthalpy of Vaporization: 54.71 kJ/mol; (21)Boiling Point: 306.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000764 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:N#Cc1ccc(OCCOC)cc1
2. InChI:InChI=1/C10H11NO2/c1-12-6-7-13-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3
3. InChIKey:SISNRWJOVBGIJH-UHFFFAOYAA
4. Std. InChI:InChI=1S/C10H11NO2/c1-12-6-7-13-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3
5. Std. InChIKey:SISNRWJOVBGIJH-UHFFFAOYSA-N