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| CAS No.: | 18698-99-2 |
|---|---|
| Name: | (2-CYANOPHENYL)ACETIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | Aceticacid, (o-cyanophenyl)- (8CI);2-Cyanophenylacetic acid;2-Cyanobenzeneacetic acid;2-Cyanobenzeneaceticacid; |
| EINECS: | 242-510-8 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 122-123℃ |
| Boiling Point: | 334.4 °C at 760 mmHg |
| Flash Point: | 156 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 61.09000 |
| LogP: | 1.18538 |
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Specification
The Benzeneacetic acid,2-cyano-, with the CAS registry number 18698-99-2, is also known as 2-Cyanophenylacetic acid. It belongs to the product category of Pharmacetical. Its EINECS number is 242-510-8. This chemical's molecular formula is C9H7NO2 and formula weight is 161.16. What's more, its IUPAC name is 2-(2-cyanophenyl)acetic acid.
Physical properties of Benzeneacetic acid,2-methyl- are: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.57; (4)ACD/LogD (pH 7.4): -2.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.36; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 42.22 cm3; (15)Molar Volume: 127.5 cm3; (16)Surface Tension: 59.1 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 156 °C; (19)Enthalpy of Vaporization: 60.94 kJ/mol; (20)Boiling Point: 334.4 °C at 760 mmHg; (21)Vapour Pressure: 5.08E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-cyano-phenyl)-acetonitrile with the temperature of 20°C. This reaction will need reagent Rhodococcus sp. AJ270, potassium phosphate buffer with the reaction time of 24 hours. The yield is about 80%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)C#N
(2)InChI: InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
(3)InChIKey: QLHZKPQKYARBGT-UHFFFAOYSA-N