Benzoyl isothiocyanate,4-methoxy- supplier

Name
4-METHOXYBENZOYL ISOTHIOCYANATE
EINECS
CAS No. 16778-84-0
Article Data72
CAS DataBase
Density 1.16g/cm³
Solubility
Melting Point 23 °C
Formula C₉H₇NO₂S
Boiling Point 312.3 °C at 760 mmHg
Molecular Weight 193.226
Flash Point 142.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms p-Anisicacid, anhydride with isothiocyanic acid (6CI,8CI);4-Methoxybenzoylisothiocyanate;p-Anisoyl isothiocyanate;p-Methoxybenzoyl isothiocyanate;
PSA 70.75000
LogP 1.93820

Benzoyl isothiocyanate,4-methoxy- Specification

The Benzoyl isothiocyanate,4-methoxy-, with CAS registry number 16778-84-0, has the systematic name of 4-methoxybenzoyl isothiocyanate. Besides this, it is also called p-Anisicacid, anhydride with isothiocyanic acid (6CI,8CI). And the chemical formula of this chemical is C₉H₇NO₂S.

Physical properties of Benzoyl isothiocyanate,4-methoxy-: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106; (6)ACD/BCF (pH 7.4): 106; (7)ACD/KOC (pH 5.5): 980.25; (8)ACD/KOC (pH 7.4): 980.25; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 70.75 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 53.9 cm³; (15)Molar Volume: 165.2 cm³; (16)Polarizability: 21.37×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 142.6 °C; (20)Enthalpy of Vaporization: 55.32 kJ/mol; (21)Boiling Point: 312.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000535 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methoxy-benzoyl chloride and thiocyanic acid; potassium salt. This reaction will need solvent acetone.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\C(=O)c1ccc(OC)cc1
(2)InChI: InChI=1/C9H7NO2S/c1-12-8-4-2-7(3-5-8)9(11)10-6-13/h2-5H,1H3
(3)InChIKey: BEVJYGOHGKVXJI-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H7NO2S/c1-12-8-4-2-7(3-5-8)9(11)10-6-13/h2-5H,1H3
(5)Std. InChIKey: BEVJYGOHGKVXJI-UHFFFAOYSA-N

Product Name

4-METHOXYBENZOYL ISOTHIOCYANATE

Benzoyl isothiocyanate,4-methoxy- Specification

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