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| CAS No.: | 552-63-6 |
|---|---|
| Name: | DL-TROPIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Benzeneaceticacid, a-(hydroxymethyl)-, (?à)-;Tropic acid, (?à)- (8CI);(?à)-2-Phenyl-3-hydroxypropionicacid;(?à)-3-Hydroxy-2-phenylpropionicacid;(?à)-Tropic acid;2-Phenyl-3-hydroxypropanoic acid;2-Phenyl-3-hydroxypropionic acid;2-Phenylhydracrylic acid;3-Hydroxy-2-phenylpropionic acid;DL-Tropic acid;NSC20990;Tropic acid; |
| EINECS: | 208-465-3 |
| Density: | 1.262 g/cm3 |
| Melting Point: | 116-118 °C(lit.) |
| Boiling Point: | 322.5 °C at 760 mmHg |
| Flash Point: | 163.1 °C |
| Solubility: | 0.1 g/mL, clear in methanol |
| Appearance: | white crystalline solid |
| Safety: | 22-24/25 |
| PSA: | 57.53000 |
| LogP: | 0.84710 |
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Specification
The Benzeneacetic acid, a-(hydroxymethyl)-, with the CAS registry number 552-63-6 and EINECS registry number 208-465-3, has the systematic name of 3-hydroxy-2-phenylpropanoic acid. It is a kind of white crystalline solid. And the molecular formula of this chemical is C9H10O3. Besides, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The physical properties of Benzeneacetic acid, a-(hydroxymethyl)- are as following: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.45; (4)ACD/LogD (pH 7.4): -3.1; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 43.53 cm3; (15)Molar Volume: 131.6 cm3; (16)Polarizability: 17.25×10-24cm3; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 163.1 °C; (20)Enthalpy of Vaporization: 59.58 kJ/mol; (21)Boiling Point: 322.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000114 mmHg at 25°C.
Uses of Benzeneacetic acid, a-(hydroxymethyl)-: It can react with (2-chloro-ethyl)-diethyl-amine to produce tropic acid-(2-diethylamino-ethyl ester). This reaction will need reagentisopropyl alcohol.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c1ccccc1)CO
(2)InChI: InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
(3)InChIKey: JACRWUWPXAESPB-UHFFFAOYAV