CAS No.3125-66-4,3-METHOXYCARBONYLPHENYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3125-66-4
Name:	3-METHOXYCARBONYLPHENYL ISOTHIOCYANATE
Article Data:	6

Formula:	C₉H₇NO₂S
Molecular Weight:	193.226
Synonyms:	Benzoicacid, m-isothiocyanato-, methyl ester (7CI,8CI);3-Isothiocyanatobenzoic acidmethyl ester;3-Methoxycarbonylphenyl isothiocyanate;Methyl 3-isothiocyanatobenzoate;
Density:	1.16 g/cm³
Boiling Point:	323.2 °C at 760 mmHg
Flash Point:	149.2 °C
Solubility:	Hydrolyses in water.
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	70.75000
LogP:	2.20750

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Specification

The Benzoic acid,3-isothiocyanato-, methyl ester, with the CAS registry number 3125-66-4, is also known as 3-Methoxycarbonylphenyl isothiocyanate. This chemical's molecular formula is C₉H₇NO₂S and molecular weight is 193.22. What's more, its systematic name is Methyl 3-isothiocyanatobenzoate and it should be sealed and stored in a cool and dry place.

Physical properties of Benzoic acid,3-isothiocyanato-, methyl ester are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 182.54; (6)ACD/BCF (pH 7.4): 182.54; (7)ACD/KOC (pH 5.5): 1446.38; (8)ACD/KOC (pH 7.4): 1446.38; (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: 149.2 °C; (20)Enthalpy of Vaporization: 56.51 kJ/mol; (21)Boiling Point: 323.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000267 mmHg at 25°C.

Uses of Benzoic acid,3-isothiocyanato-, methyl ester: it can be used to produce 3-(7-hexylsulfanyl-4-imino-5-methylsulfanyl-2-thioxo-1,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-3-yl)-benzoic acid methyl ester at the ambient temperature. It will need reagent DBU and solvent dimethylformamide with the reaction time of 1 hour. The yield is about 63%.

Benzoic acid,3-isothiocyanato-, methyl ester can be used to produce 3-(7-hexylsulfanyl-4-imino-5-methylsulfanyl-2-thioxo-1,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-3-yl)-benzoic acid methyl ester at the ambient temperature

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=CC=C1)N=C=S
(2)InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
(3)InChIKey: NQXFZEJJHPUMMF-UHFFFAOYSA-N