CAS No.2131-63-7,3-CARBOXYPHENYL ISOTHIOCYANATE Suppliers

Products Categories

Pharmaceutical (10)
Organic Chemicals (7)
Reagent (1)
Materials (1)

Basic Information

Molecular Structure:
CAS No.:	2131-63-7
Name:	3-CARBOXYPHENYL ISOTHIOCYANATE
Article Data:	5

Formula:	C₈H₅NO₂S
Molecular Weight:	179.199
Synonyms:	Benzoicacid, m-isothiocyanato- (6CI,7CI,8CI);3-Carboxyphenyl isothiocyanate;3-Isothiocyanatobenzoic acid;NSC 53162;m-Isothiocyanatobenzoic acid;
Density:	1.27 g/cm³
Melting Point:	165 °C
Boiling Point:	381.2 °C at 760 mmHg
Flash Point:	184.4 °C
Solubility:	100.4mg/L(25 oC)
Hazard Symbols:	R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	20/22-36/37/38
Safety:	26-36/37/39
PSA:	81.75000
LogP:	2.11910

Country:
Business Type:
All

Lab/Research institutions

Trading Company

Manufacturers

Other
Certificate:
Manufacturer

Enterprise Authentication

ISO

GMP

FDA

HALAL

Display:default sort
Suppiers of more reward points first

New supplier

Total:18 Page 1 of 1 1

Post a RFQ

Cas No.:

Product Name:

Quantity:

Email:

Company name:

Valid Period:

Detailed Requirements:

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

What can I do for you?
Get Best Price

Get Best Price for 2131-63-7

Specification

The Benzoic acid,3-isothiocyanato-, with the CAS registry number 2131-63-7, is also known as 3-Carboxyphenyl isothiocyanate. This chemical's molecular formula is C₈H₅NO₂S and molecular weight is 179.2. What's more, its systematic name is 3-Isothiocyanatobenzoic acid.

Physical properties of Benzoic acid,3-isothiocyanato- are: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.95; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.75 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 48.94 cm³; (15)Molar Volume: 140.7 cm³; (16)Polarizability: 19.4×10^-24cm³; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 184.4 °C; (20)Enthalpy of Vaporization: 66.4 kJ/mol; (21)Boiling Point: 381.2 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-06 mmHg at 25°C.

Uses of Benzoic acid,3-isothiocyanato-: it can be used to produce 3-[3-(3-carboxy-phenyl)-thioureido]-1H-pyrazole-4-carboxylic acid ethyl ester at the temperatur of 55 °C. It will need solvent dimethylformamide with the reaction time of 8 hours. The yield is about 35%.

Benzoic acid,3-isothiocyanato- can be used to produce 3-[3-(3-carboxy-phenyl)-thioureido]-1H-pyrazole-4-carboxylic acid ethyl ester at the temperatur of 55 °C

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation 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: C1=CC(=CC(=C1)N=C=S)C(=O)O
(2)InChI: InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
(3)InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N