4-HYDROXYBENZYLIDENEMALONONITRILE

The CAS registry number of Propanedinitrile,2-[(4-hydroxyphenyl)methylene]- is 3785-90-8. This chemical is also named as (4-Hydroxybenzylidene)propanedinitrile. Its EINECS registry number is 223-253-0. In addition, its molecular formula is C₁₀H₆N₂O and molecular weight is 170.17. Its IUPAC name is called 2-[(4-hydroxyphenyl)methylidene]propanedinitrile.

Physical properties about Propanedinitrile,2-[(4-hydroxyphenyl)methylene]- are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 7.19; (6)ACD/BCF (pH 7.4): 3.53; (7)ACD/KOC (pH 5.5): 142.29; (8)ACD/KOC (pH 7.4): 69.83; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.653; (13)Molar Refractivity: 48.32 cm³; (14)Molar Volume: 131.9 cm³; (15)Surface Tension: 67.2 dyne/cm; (16)Density: 1.29 g/cm³; (17)Flash Point: 168.1 °C; (18)Enthalpy of Vaporization: 62.29 kJ/mol; (19)Boiling Point: 354.3 °C at 760 mmHg.

Preparation: this chemical can be prepared by 4-hydroxy-benzaldehyde and malononitrile. This reaction is a kind of Knoevenagel reaction. This reaction will need reagent piperazine-amberlite(R) 200 H resin and solvent ethanol. The reaction time is 30 mins with reaction temperature of 20 °C. The yield is about 90 %.

Uses of Propanedinitrile,2-[(4-hydroxyphenyl)methylene]-: it can be used to produce (4-hydroxy-benzyl)-malononitrile. It will need reagent NaBH₄. The yield is about 59 %.

When you are using this chemical, please be cautious about it as the following:
This chemical at low levels can cause damage to health. It is toxic if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: N#C/C(C#N)=C\c1ccc(O)cc1
(2)InChI: InChI=1/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H
(3)InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	65mg/kg (65mg/kg)		Nature. Vol. 228, Pg. 1315, 1970. Link to PubMed
rat	LDLo	unreported	100mg/kg (100mg/kg)		Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965. Link to PubMed