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| CAS No.: | 654-15-9 |
|---|---|
| Name: | 3-BENZOTRIAZOL-1-YL-PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9N3O2 |
| Molecular Weight: | 191.19 |
| Synonyms: | 1H-Benzotriazole-1-propionicacid (7CI,8CI);1-(Carboxyethyl)benzotriazole;1-Benzotriazolepropanoic acid;3-(Benzotriazol-1-yl)propanoic acid;3-(Benzotriazol-1-yl)propionic acid;b-(1-Benzotriazolyl)propionic acid; |
| Density: | 1.41 g/cm3 |
| Boiling Point: | 433.4 °C at 760 mmHg |
| Flash Point: | 215.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-41 |
| PSA: | 68.01000 |
| LogP: | 0.90600 |
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Specification
The IUPAC name of 1H-Benzotriazole-1-propanoicacid is 3-(benzotriazol-1-yl)propanoic acid. With the CAS registry number 654-15-9, it is also named as 1-(Carboxyethyl)benzotriazole. In addition, its molecular formula is C9H9N3O2 and its molecular weight is 191.19.
The other characteristics of 1H-Benzotriazole-1-propanoicacid can be summarized as: (1)ACD/LogP: -0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.95; (4)ACD/LogD (pH 7.4): -3.72; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 50.69 cm3; (15)Molar Volume: 135.2 cm3; (16)Polarizability: 20.09×10-24cm3; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 215.9 °C; (20)Enthalpy of Vaporization: 72.66 kJ/mol; (21)Boiling Point: 433.4 °C at 760 mmHg; (22)Vapour Pressure: 2.79E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CCn2nnc1ccccc12
(2)InChI: InChI=1/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
(3)InChIKey: NZNPMUUOXMZCBF-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
(5)Std. InChIKey: NZNPMUUOXMZCBF-UHFFFAOYSA-N