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40046-28-4

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Basic Information
CAS No.: 40046-28-4
Name: 4-METHOXY-2-METHYLPHENYL ISOTHIOCYANATE
Molecular Structure:
Molecular Structure of 40046-28-4 (4-METHOXY-2-METHYLPHENYL ISOTHIOCYANATE)
Formula: C9H9NOS
Molecular Weight: 179.243
Synonyms: 2-Methyl-4-methoxyphenylisothiocyanate;4-Methoxy-2-methylphenyl isothiocyanate;
Density: 1.07 g/cm3
Boiling Point: 298.6 °C at 760 mmHg
Flash Point: 134.4 °C
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
Transport Information: UN 2810
PSA: 53.68000
LogP: 2.73790
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Specification

The Benzene, 1-isothiocyanato-4-methoxy-2-methyl-, with the CAS registry number 40046-28-4, is also known as 4-Methoxy-2-methylphenyl isothiocyanate. This chemical's molecular formula is C9H9NOS and molecular weight is 179.24. What's more, its IUPAC name is 1-Isothiocyanato-4-methoxy-2-methylbenzene.

Physical properties about Benzene, 1-isothiocyanato-4-methoxy-2-methyl- are: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.04; (4)ACD/LogD (pH 7.4): 4.04; (5)ACD/BCF (pH 5.5): 698.4; (6)ACD/BCF (pH 7.4): 698.4; (7)ACD/KOC (pH 5.5): 3779.29; (8)ACD/KOC (pH 7.4): 3779.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.68 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 52.86 cm3; (15)Molar Volume: 167 cm3; (16)Polarizability: 20.95×10-24 cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 134.4 °C; (20)Enthalpy of Vaporization: 51.7 kJ/mol; (21)Boiling Point: 298.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00223 mmHg at 25 °C.

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

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1c(cc(OC)cc1)C
(2) InChI: InChI=1/C9H9NOS/c1-7-5-8(11-2)3-4-9(7)10-6-12/h3-5H,1-2H3
(3) InChIKey: CXIJSTYYDYSTCX-UHFFFAOYAP