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Name |
1H-Benzimidazole-6-carboxylicacid,1-methyl-(9CI) |
EINECS | N/A |
CAS No. | 53484-18-7 | Density | 1.35 g/cm3 |
PSA | 55.12000 | LogP | 1.27150 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H8N2O2 | Boiling Point | 411.1 °C at 760 mmHg |
Molecular Weight | 176.175 | Flash Point | 202.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-Methyl-1H-benzimidazole-6-carboxylic acid; |
Article Data | 5 |
The 1H-Benzimidazole-6-carboxylicacid,1-methyl-(9CI), with CAS registry number 53484-18-7, belongs to the following product category: Benzimidazole. It has the systematic name of 1-methyl-1H-benzimidazole-6-carboxylic acid. And the chemical formula of this chemical is C9H8N2O2. Its molecular weight is 176.172.
Physical properties of 1H-Benzimidazole-6-carboxylicacid,1-methyl-(9CI): (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.22; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 55.12 Å2; (11)Index of Refraction: 1.653; (12)Molar Refractivity: 47.44 cm3; (13)Molar Volume: 129.5 cm3; (14)Polarizability: 18.81×10-24cm3; (15)Surface Tension: 53.1 dyne/cm; (16)Density: 1.35 g/cm3; (17)Flash Point: 202.4 °C; (18)Enthalpy of Vaporization: 69.96 kJ/mol; (19)Boiling Point: 411.1 °C at 760 mmHg; (20)Vapour Pressure: 1.7E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccc2ncn(C)c2c1
(2)InChI: InChI=1/C9H8N2O2/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h2-5H,1H3,(H,12,13)
(3)InChIKey: GKPKZMOUMKZJSM-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H8N2O2/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h2-5H,1H3,(H,12,13)
(5)Std. InChIKey: GKPKZMOUMKZJSM-UHFFFAOYSA-N