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| CAS No.: | 27746-03-8 |
|---|---|
| Name: | 4-CHLORO-1H-PYRROLE-2-CARBOXYLIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H4ClNO2 |
| Molecular Weight: | 145.545 |
| Synonyms: | 4-Chloropyrrole-2-carboxylicacid |
| Density: | 1.577 g/cm3 |
| Boiling Point: | 361.9 °C at 760 mmHg |
| Flash Point: | 172.7 °C |
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Specification
The 1H-Pyrrole-2-carboxylicacid, 4-chloro-, with the CAS registry number 27746-03-8. This chemical's molecular formula is C5H4ClNO2 and molecular weight is 145.5438. What's more, its systematic name is also called 4-Chloro-1H-pyrrole-2-carboxylic acid.
Physical properties about 1H-Pyrrole-2-carboxylicacid, 4-chloro- are: (1)ACD/LogP: 1.85; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): -1.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.65; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 32.51 cm3; (15)Molar Volume: 92.2 cm3; (16)Polarizability: 12.88×10-24 cm3; (17)Surface Tension: 68 dyne/cm; (18)Density: 1.577 g/cm3; (19)Flash Point: 172.7 °C; (20)Enthalpy of Vaporization: 64.13 kJ/mol; (21)Boiling Point: 361.9 °C at 760 mmHg; (22)Vapour Pressure: 7.17E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(Cl)cn1
(2) InChI: InChI=1/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
(3) InChIKey: YOTWVAYGATYZPA-UHFFFAOYAY