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| CAS No.: | 336100-46-0 |
|---|---|
| Name: | Pyrrole-3-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C5H5NO2.xH2O |
| Molecular Weight: | 111.09900 |
| Synonyms: | PYRROLE-3-CARBOXYLIC ACID HYDRATE;1H-Pyrrole-3-carboxylicacid,hydrate(9CI);1H-Pyrrole-3-carboxylic acid;Pyrrole-3-carboxylic acid;Pyrrole-3-carboxylic acid hydrate,95%;Pyrrole-3-carboxylic acid hydrate,98%;Pyrrole-3-carboxylic acid hydrate, 95% 500MG;1H-Pyrrole-3-carboxylicacid, hydrate (1:) |
| Density: | 1.383 g/cm3 |
| Melting Point: | 144-147ºC |
| Boiling Point: | 340.3ºC at 760 mmHg。 产品描述 安全性： |
| Flash Point: | 159.6ºC |
| Solubility: | soluble |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 37/39-26 |
| PSA: | 53.09000 |
| LogP: | 0.71290 |
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Specification
The CAS register number of 1H-Pyrrole-3-carboxylicacid, hydrate (1:?) is 336100-46-0. It also can be called as Pyrrole-3-carboxylic acid and the systematic name about this chemical is 1H-pyrrole-3-carboxylic acid. The molecular formula about this chemical is C5H5NO2 and the molecular weight is 111.1. It belongs to the following product categories which include Carboxylicacid; Pharmaceutial intermediates and so on.
Physical properties about 1H-Pyrrole-3-carboxylicacid, hydrate (1:?) are: (1)ACD/LogP: 0.43; (2)ACD/LogD (pH 5.5): -0.35; (3)ACD/LogD (pH 7.4): -2.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.75; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 31.23 Å2; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 27.61 cm3; (14)Molar Volume: 80.2 cm3; (15)Polarizability: 10.94x10-24cm3; (16)Surface Tension: 66.1 dyne/cm; (17)Density: 1.383 g/cm3; (18)Flash Point: 159.6 °C; (19)Enthalpy of Vaporization: 61.63 kJ/mol; (20)Boiling Point: 340.3 °C at 760 mmHg; (21)Vapour Pressure: 3.35E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccnc1
(2)InChI: InChI=1/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
(3)InChIKey: DOYOPBSXEIZLRE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
(5)Std. InChIKey: DOYOPBSXEIZLRE-UHFFFAOYSA-N