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| CAS No.: | 156-06-9 |
|---|---|
| Name: | 3-Phenylpyruvic acid |
| Article Data: | 168 |
| Molecular Structure: | |
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| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Pyruvicacid, phenyl- (8CI);2-Oxo-3-phenylpropanoic acid;2-Oxo-3-phenylpropionicacid;3-Phenyl-2-oxopropanoic acid;3-Phenylpyruvic acid;Phenylpyroracemicacid;Phenylpyruvic acid;a-Oxobenzenepropanoic acid;b-Phenylpyruvic acid; |
| EINECS: | 205-847-1 |
| Density: | 1.257g/cm3 |
| Melting Point: | 150-154 °C(lit.) |
| Boiling Point: | 299.1 °C at 760 mmHg |
| Flash Point: | 148.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 54.37000 |
| LogP: | 0.88280 |
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Specification
The 3-Phenylpyruvic acid, with the 156-06-9, has its systematic name of 2-oxo-3-phenylpropanoic acid. This chemical is sensitive and hygroscopic to light and air.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.54; (2)ACD/LogD (pH 5.5): -2.3; (3)ACD/LogD (pH 7.4): -3.18; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 43.37; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 42.02 cm3; (14)Molar Volume: 130.5 cm3; (15)Polarizability: 16.66 ×10-24 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.257 g/cm3; (18)Flash Point: 148.9 °C; (19)Enthalpy of Vaporization: 56.92 kJ/mol; (20)Boiling Point: 299.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000546 mmHg at 25°C; (22)Exact Mass 164.047344; (23)MonoIsotopic Mass 164.047344; (24)Topological Polar Surface Area 54.4; (25)Heavy Atom Count 12; (26)Complexity 180.
You should be cautious while dealing with this chemical. Being a kind of irritant chemical to eyes, it may also cause damage to health, and even has possible risk of impaired fertility. So you had better take the following instructions. Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Then avoid contacting with skin and eyes.
Addtionally, the following datas could be converted inte the molecular structure:
(1)SMILES:O=C(C(=O)O)Cc1ccccc1
(2)InChI:InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) CopyCopied
(3)InChIKey:BTNMPGBKDVTSJY-UHFFFAOYAU