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| CAS No.: | 29678-81-7 |
|---|---|
| Name: | Benzenebutanoic acid, a-hydroxy-, (aR)- |
| Molecular Structure: | |
 |
|
| Formula: | C10H12O3 |
| Molecular Weight: | 180.20 |
| Synonyms: | Benzenebutanoicacid, a-hydroxy-, (R)-;Butyric acid,2-hydroxy-4-phenyl-, D-(-)- (8CI);(2R)-2-Hydroxy-4-phenylbutanoic acid;(R)-(-)-2-Hydroxy-4-phenylbutyric acid;(R)-2-Hydroxy-4-phenylbutanoic acid;(R)-2-Hydroxy-4-phenylbutyric acid;D-(-)-Benzyllactic acid;(R)-2-hydroxy-4-phenylbutyrate; |
| EINECS: | |
| Density: | 1.219 g/cm3 |
| Melting Point: | 114-117 °C(lit.) |
| Boiling Point: | 356.9 °C at 760 mmHg |
| Flash Point: | 183.9 °C |
| Solubility: | |
| Appearance: | |
| Hazard Symbols: |
 F
|
| Risk Codes: | |
| Safety: | 22-24/25 |
| Transport Information: | |
| PSA: | 57.53000 |
| LogP: | 1.06470 |
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The Benzenebutanoic acid, α-hydroxy-, (αR)- is an organic compound with the formula C10H12O3. The systematic name of this chemical is (2R)-2-hydroxy-4-phenylbutanoic acid and the CAS registry number is 29678-81-7. The product's categories are Chiral; Chiral Compound; Carboxylic Acids; Chiral Building Blocks; Organic Building Blocks. When use it, people should not breathe dust and avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of Benzenebutanoic acid, α-hydroxy-, (αR)- can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 48.12 cm3; (15)Molar Volume: 147.7 cm3; (16)Polarizability: 19.07×10-24 cm3; (17)Surface Tension: 53.3 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 183.9 °C; (20)Enthalpy of Vaporization: 63.55 kJ/mol; (21)Boiling Point: 356.9 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@H](O)CCc1ccccc1
2. InChI:InChI=1/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
3. InChIKey:JNJCEALGCZSIGB-SECBINFHBW
4. Std. InChI:InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
5. Std. InChIKey:JNJCEALGCZSIGB-SECBINFHSA-N
