3,5-Dimethyl-4-hydroxybenzonitrile (4198-90-7),3,5-Dimethyl-4-hydroxybenzonitrile (4198-90-7) Manufacturers & Suppliers,Synthesis,MSDS

Basic information

Name:
3,5-Dimethyl-4-hydroxybenzonitrile
CAS No.:
4198-90-7
Molecular Structure:
Formula:
C₉H₉NO
Molecular Weight:
147.17
Synonyms:
2,6-Dimethyl-4-cyanophenol;4-Cyano-2,6-dimethylphenol;4-Hydroxy-3,5-dimethylbenzonitrile;
Density:
1.13 g/cm³
Melting Point:
123-127 °C
Boiling Point:
310.6 °C at 760 mmHg
Flash Point:
141.7 °C
Solubility:
soluble in methanol, chloroform
Appearance:
white to beige crystalline powder
Hazard Symbols:
T,Xn,Xi
Risk Codes:
25-36-32-20/21/22-36/37/38
Safety Description:
26-45-36/37 Details
Transport Information:
UN 2811 6.1/PG 3

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Chemistry

Molecular Structure of 3,5-Dimethyl-4-hydroxybenzonitrile (CAS NO.4198-90-7):

IUPAC Name: 4-hydroxy-3,5-dimethylbenzonitrile
Empirical Formula: C₉H₉NO
Molecular Weight: 147.1739
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 33.02 Å²
Index of Refraction: 1.563
Molar Refractivity: 42.09 cm³
Molar Volume: 129.4 cm³
Surface Tension: 50.3 dyne/cm
Density: 1.13 g/cm³
Flash Point: 141.7 °C
Enthalpy of Vaporization: 57.35 kJ/mol
Boiling Point: 310.6 °C at 760 mmHg
Vapour Pressure: 0.000325 mmHg at 25°C
Melting point: 123-127 °C
InChI
InChI=1/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
Smiles
c1(cc(c(O)c(c1)C)C)C#N
Classification Code: Drug / Therapeutic Agent

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	650mg/kg (650mg/kg)		Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.

Safety Profile

Hazard Codes: Toxic T, Harmful Xn, Irritant Xi
Risk Statements: 25-36-32-20/21/22-36/37/38
R25 :Toxic if swallowed.
R36:Irritating to eyes.
R32:Contact with acid liberates very toxic gas.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-45-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37:Wear suitable protective clothing and gloves.
RIDADR: UN 2811 6.1/PG 3
RTECS: DI4359000
Hazard Note: Toxic

Specification

3,5-Dimethyl-4-hydroxybenzonitrile , with CAS number of 4198-90-7, can be called 2,6-Dimethyl-4-cyanophenol ; 4-Cyano-2,6-dimethylphenol ; 4-Hydroxy-3,5-dimethylbenzonitrile . It is a white to beige crystalline powder.