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| CAS No.: | 63545-55-1 |
|---|---|
| Name: | 4-MERCAPTOHYDROCINNAMIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10O2S |
| Molecular Weight: | 182.243 |
| Synonyms: | 3-(4-Sulfanylphenyl)propanoic acid; |
| Density: | 1.248g/cm3 |
| Melting Point: | 118°C |
| Boiling Point: | 345.1 °C at 760 mmHg |
| Flash Point: | 162.5 °C |
| Appearance: | Yellow Powder |
| Risk Codes: | R36/37/38 |
| Safety: | S26-36/37/39 |
| PSA: | 76.10000 |
| LogP: | 1.99250 |
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- Total:19 Page 1 of 1 1
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Specification
The 4-Mercaptohydrocinnamic acid, with CAS registry number 63545-55-1, belongs to the following product categories: (1)Aromatic Propionic Acids; (2)Various Intermediates; (3)Intermediates; (4)Sulfur & Selenium Compounds. It has the systematic name of 3-(4-sulfanylphenyl)propanoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 3.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 50.17 cm3; (15)Molar Volume: 145.9 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 53 dyne/cm; (18)Enthalpy of Vaporization: 62.18 kJ/mol ; (19)Vapour Pressure: 2.39E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 4-Mercaptohydrocinnamic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1ccc(S)cc1
(2)InChI: InChI=1/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
(3)InChIKey: YQWPHBFLHAJVCG-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
(5)Std. InChIKey: YQWPHBFLHAJVCG-UHFFFAOYSA-N