CAS No.1885-35-4,3,4,5-Trimethoxybenzonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1885-35-4
Name:	3,4,5-Trimethoxybenzonitrile
Article Data:	106

Formula:	C₁₀H₁₁NO₃
Molecular Weight:	193.202
Synonyms:	3,4,5-Trimethoxybenzenecarbonitrile;3,4,5-Trimethoxybenzonitrile;NSC 408924;
EINECS:	217-550-4
Density:	1.155 g/cm³
Melting Point:	91-94 °C(lit.)
Boiling Point:	329.714 °C at 760 mmHg
Flash Point:	115.976 °C
Appearance:	White to beige powder
Hazard Symbols:	Xi,Xn
Risk Codes:	20/21/22-36/37/38-21/22
Safety:	26-37/39
PSA:	51.48000
LogP:	1.58408

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Specification

The IUPAC name of 3,4,5-Trimethoxybenzonitrile is 3,4,5-trimethoxybenzonitrile. With the CAS registry number 1885-35-4, it is also named as Benzonitrile, 3,4,5-trimethoxy-. The product's categories are Aromatic Nitriles; C10 to C27; Cyanides/Nitriles; Nitrogen Compounds. Besides, it is white to beige powder, which should be stored in tightly sealed containers in a cool, dry place. And you should ensure that the workplaces have good ventilation or exhaust devices. In addition, its molecular formula is C₁₀H₁₁NO₃ and molecular weight is 193.20.

The other characteristics of this product can be summarized as: (1)EINECS: 217-550-4; (2)ACD/LogP: 1.15; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.15; (5)ACD/LogD (pH 7.4): 1.15; (6)ACD/BCF (pH 5.5): 4.42; (7)ACD/BCF (pH 7.4): 4.42; (8)ACD/KOC (pH 5.5): 100.82; (9)ACD/KOC (pH 7.4): 100.82; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 51.48 Å²; (14)Index of Refraction: 1.514; (15)Molar Refractivity: 50.41 cm³; (16)Molar Volume: 167.2 cm³; (17)Polarizability: 19.98×10^-24cm³; (18)Surface Tension: 43.2 dyne/cm; (19)Density: 1.15 g/cm³; (20)Flash Point: 116 °C; (21)Melting point: 91-94 °C; (22)Enthalpy of Vaporization: 57.22 kJ/mol; (23)Boiling Point: 329.7 °C at 760 mmHg; (24)Vapour Pressure: 0.000174 mmHg at 25 °C.

Preparation of 3,4,5-Trimethoxybenzonitrile: this chemical can be prepared by 3,4,5-trimethoxy-benzamide.

This reaction needs trichloroacetyl chloride, triethylamine and CH₂Cl₂. The yield is 98 %.

Uses of 3,4,5-Trimethoxybenzonitrile: it can react with 2-amino-ethanethiol to get 2-(3,4,5-trimethoxy-phenyl)-4,5-dihydro-thiazole.

This reaction needs ethanol by heating for 5 hours. The yield is 60 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C#N
(2)InChI: InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
(3)InChIKey: OSBQUSPVORCDCU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1500mg/kg (1500mg/kg)		Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.