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| CAS No.: | 19721-22-3 |
|---|---|
| Name: | 3-MERCAPTO-1-PROPANOL |
| Molecular Structure: | |
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| Formula: | C3H8OS |
| Molecular Weight: | 92.1619 |
| Synonyms: | 1-Mercapto-3-propanol;3-Hydroxypropanethiol;3-Hydroxypropyl mercaptan;3-Mercapto-1-propanol;3-Mercaptopropanol;NSC 46437; |
| EINECS: | 264-572-5 |
| Density: | 1.028 g/cm3 |
| Boiling Point: | 186.2 °C at 760 mmHg |
| Flash Point: | 66.4 °C |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 24/25 |
| Safety: | 28-36/37-45 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 59.03000 |
| LogP: | 0.29860 |
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Specification
The CAS register number of 3-Mercapto-1-propanol is 19721-22-3. It also can be called as 1-Propanol, 3-mercapto- and the IUPAC name about this chemical is 3-sulfanylpropan-1-ol. The molecular formula about this chemical is C3H8OS and the molecular weight is 92.16. It belongs to the following product categories, such as Self Assembly&Contact Printing; Self-Assembly Materials; Sulfur Compounds; Thiols/Mercaptans; ThiolsOrganic Building Blocks and so on.
Physical properties about 3-Mercapto-1-propanol are: (1)ACD/LogP: 0.23; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): 0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.91; (7)ACD/KOC (pH 7.4): 31.86; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 34.53Å2; (12)Index of Refraction: 1.478; (13)Molar Refractivity: 25.37 cm3; (14)Molar Volume: 89.6 cm3; (15)Polarizability: 10.06x10-24cm3; (16)Surface Tension: 36.3 dyne/cm; (17)Enthalpy of Vaporization: 49.17 kJ/mol; (18)Boiling Point: 186.2 °C at 760 mmHg; (19)Vapour Pressure: 0.188 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-mercapto-propionic acid ethyl ester. This reaction will need reagent LiAlH4 and solventtetrahydrofuran. The reaction time is 18 hour(s) with ambient temperature. The yield is about 84%.
Uses of 3-Mercapto-1-propanol: it can be used to produce 2-(2-pyridyl)-1,3-oxathiane with pyridine-2-carbaldehyde at heating. This reaction will need reagent p-TsOH*H2O and solvent 1,2-dichloro-ethane with reaction time of 20 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed and it is toxic in contact with skin. When you are using it, wear suitable protective clothing and gloves. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: OCCCS
(2)InChI: InChI=1/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
(3)InChIKey: SHLSSLVZXJBVHE-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
(5)Std. InChIKey: SHLSSLVZXJBVHE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 372mg/kg (372mg/kg) | GASTROINTESTINAL: OTHER CHANGES LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0546571, |
| rat | LD50 | oral | 116mg/kg (116mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0546571, |