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76254-25-6

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Basic Information
CAS No.: 76254-25-6
Name: 2-(cyanomethyl)-5-methoxybenzoic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 76254-25-6 (2-(cyanomethyl)-5-methoxybenzoic acid)
Formula: C10H9NO3
Molecular Weight: 191.186
Synonyms: NSC 338229;2-(Cyanomethyl)-5-methoxybenzoic acid;
Density: 1.256 g/cm3
Boiling Point: 387.9 °C at 760 mmHg
Flash Point: 188.4 °C
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Specification

The Benzoicacid, 2-(cyanomethyl)-5-methoxy- has the CAS registry number 76254-25-6. This chemical's molecular formula is C10H9NO3 and molecular weight is 191.18. What's more, its systematic name is 2-(Cyanomethyl)-5-methoxybenzoic acid. 

Physical properties of Benzoicacid, 2-(cyanomethyl)-5-methoxy- are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 59.32 Å2; (7)Index of Refraction: 1.561; (8)Molar Refractivity: 49.32 cm3; (9)Molar Volume: 152.1 cm3; (10)Polarizability: 19.55×10-24 cm3; (11)Surface Tension: 53.2 dyne/cm; (12)Density: 1.256 g/cm3; (13)Flash Point: 188.4 °C; (14)Enthalpy of Vaporization: 67.19 kJ/mol; (15)Boiling Point: 387.9 °C at 760 mmHg; (16)Vapour Pressure: 1.04E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=C(C=C1)CC#N)C(=O)O
(2)InChI: InChI=1S/C10H9NO3/c1-14-8-3-2-7(4-5-11)9(6-8)10(12)13/h2-3,6H,4H2,1H3,(H,12,13)
(3)InChIKey: JCGBCBBOMYVUEQ-UHFFFAOYSA-N