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1126-62-1

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Basic Information
CAS No.: 1126-62-1
Name: (3,4-DIHYDROXYPHENYL)ACETONITRILE
Article Data: 4
Molecular Structure:
Molecular Structure of 1126-62-1 ((3,4-DIHYDROXYPHENYL)ACETONITRILE)
Formula: C8H7NO2
Molecular Weight: 149.149
Synonyms: (3,4-DIHYDROXYPHENYL)ACETONITRILE;2-(3,4-DIHYDROXYPHENYL)ACETONITRILE
Density: 1.326 g/cm3
Melting Point: 127-128 °C
Boiling Point: 374.713 °C at 760 mmHg
Flash Point: 180.421 °C
PSA: 64.25000
LogP: 1.16388
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Specification

This chemical is called 2-(3,4-Dihydroxyphenyl)acetonitrile, and its systematic name is 3,4-dihydroxybenzylcyanide. With the molecular formula of C8H7NO2, its molecular weight is 149.14668. The CAS registry number of this chemical is 1126-62-1.

Other characteristics of the 2-(3,4-Dihydroxyphenyl)acetonitrile can be summarised as followings: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27; (8)ACD/KOC (pH 7.4): 27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.25 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 39.479 cm3; (15)Molar Volume: 112.493 cm3; (16)Polarizability: 15.651×10-24cm3; (17)Surface Tension: 67.288 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 180.421 °C; (20)Enthalpy of Vaporization: 64.655 kJ/mol; (21)Boiling Point: 374.713 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
1.SMILES: N#CCc1cc(O)c(O)cc1
2.InChI: InChI=1/C8H7NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3H2
3.InChIKey: IXDSDBYUZFMVBW-UHFFFAOYAB