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3-Chloropyrazine-2-carboxylic acid

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Name

3-Chloropyrazine-2-carboxylic acid

EINECS N/A
CAS No. 27398-39-6 Density 1.579 g/cm3
PSA 63.08000 LogP 0.82820
Solubility N/A Melting Point 116-117 °C (decomp)
Formula C5H3ClN2O2 Boiling Point 317 °C at 760 mmHg
Molecular Weight 158.544 Flash Point 145.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 27398-39-6 (3-CHLORO-2-PYRAZINE-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

Pyrazinecarboxylicacid, 3-chloro- (8CI,9CI);3-Chloro-2-pyrazinecarboxylic acid;3-Chloropyrazinecarboxylic acid;

Article Data 9

3-Chloropyrazine-2-carboxylic acid Specification

The IUPAC name of 3-Chloropyrazine-2-carboxylic acid is 3-chloropyrazine-2-carboxylic acid. With the CAS registry number 27398-39-6, it is also named as . The product's categories are Pharmacetical; Carboxylic Acids; Pyrazines, Pyrimidines & Pyridazines; Carboxylic Acids; Pyrazines, Pyrimidines & Pyridazines. In addition, its molecular formula is C5H3ClN2O2 and its molecular weight is 158.54.

The other characteristics of 3-Chloropyrazine-2-carboxylic acid can be summarized as: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.98; (4)ACD/LogD (pH 7.4): -4.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 34.26 cm3; (15)Molar Volume: 100.3 cm3; (16)Polarizability: 13.58×10-24cm3; (17)Surface Tension: 73.2 dyne/cm; (18)Density: 1.579 g/cm3; (19)Flash Point: 145.5 °C; (20)Enthalpy of Vaporization: 58.95 kJ/mol; (21)Boiling Point: 317 °C at 760 mmHg; (22)Vapour Pressure: 0.000166 mmHg at 25 °C.

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

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1nccnc1Cl
(2)InChI: InChI=1/C5H3ClN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)
(3)InChIKey: PMRPVXLESNMKLG-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C5H3ClN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)
(5)Std. InChIKey: PMRPVXLESNMKLG-UHFFFAOYSA-N

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