CAS No.117738-82-6,3-CYANO-4-METHOXYBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117738-82-6
Name:	3-CYANO-4-METHOXYBENZOIC ACID
Article Data:	5

Formula:	C₉H₇NO₃
Molecular Weight:	177.159
Synonyms:	3-Cyano-4-methoxybenzoicacid;benzoic acid, 3-cyano-4-methoxy-;
Density:	1.328 g/cm³
Boiling Point:	362.62 °C at 760 mmHg
Flash Point:	173.106 °C
PSA:	70.32000
LogP:	1.26508

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Specification

The 3-Cyano-4-methoxybenzoic acid, with the CAS registry number 117738-82-6, is also called benzoic acid, 3-cyano-4-methoxy-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₇NO₃.

The characteristics of 3-Cyano-4-methoxybenzoic acid are as followings: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.32 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 43.961 cm³; (15)Molar Volume: 133.363 cm³; (16)Polarizability: 17.428×10^-24cm³; (17)Surface Tension: 60.605 dyne/cm; (18)Density: 1.328 g/cm³; (19)Flash Point: 173.106 °C; (20)Enthalpy of Vaporization: 64.212 kJ/mol; (21)Boiling Point: 362.62 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1ccc(cc1C#N)C(O)=O
(2)InChI: InChI=1/C9H7NO3/c1-13-8-3-2-6(9(11)12)4-7(8)5-10/h2-4H,1H3,(H,11,12)
(3)InChIKey: OTZHDJMZVQTSBJ-UHFFFAOYAP