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| CAS No.: | 488-87-9 | |||
|---|---|---|---|---|
| Name: | 2,5-DIMETHYLRESORCINOL | |||
| Molecular Structure: | ||||
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| Formula: | C8H10O2 | |||
| Molecular Weight: | 138.166 | |||
| Synonyms: | Resorcinol,2,5-dimethyl- (6CI,7CI,8CI);2,5-Dimethyl-1,3-benzenediol;2,5-Dimethyl-1,3-dihydroxybenzene;2,5-Dimethylresorcin;2,5-Dimethylresorcinol;4-Methylorcinol;p-Xylorcinol;b-Orcinol; | |||
| EINECS: | 207-688-3 | |||
| Density: | 1.162 g/cm3 | |||
| Melting Point: | 157-162 °C(lit.) | |||
| Boiling Point: | 284.1 °C at 760 mmHg | |||
| Flash Point: | 140.8 °C | |||
| Solubility: | white to tan powder | |||
| Hazard Symbols: |
 C
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| Risk Codes: | 20/21/22-34 | |||
| Safety: | 26-27-28-36/37/39-45 | |||
| Transport Information: | UN 3261 | |||
| PSA: | 40.46000 | |||
| LogP: | 1.71460 | |||
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Specification
This chemical is called 1,3-Benzenediol,2,5-dimethyl-, and its systematic name is 2,5-dimethylbenzene-1,3-diol. With the molecular formula of C8H10O2, its molecular weight is 138.16. The CAS registry number of this chemical is 488-87-9. Additionally, its product categories are Aromatic Hydrocarbons (substituted) & Derivatives; Alcohols; Monomers; Polymer Science. In addition, this chemical should be sealed in the ventilated and dry place, away from oxides. What's more, this chemical is somewhat harmful to water, so you'd better be careful when you use it.
Other characteristics of the chemical can be summarised as followings:(1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 11.13; (7)ACD/KOC (pH 5.5): 195.71; (8)ACD/KOC (pH 7.4): 195.11; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 39.66 cm3; (15)Molar Volume: 118.8 cm3; (16)Polarizability: 15.72×10-24 cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.162 g/cm3; (19)Flash Point: 140.8 °C; (20)Enthalpy of Vaporization: 54.4 kJ/mol; (21)Boiling Point: 284.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00178 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical causes burns, it is harmful if swallowed, and it may also cause sensitization by inhalation and skin contact. So you'd better wear suitable protective clothing, gloves and eye/face protection when you use it. In case of contacting with eyes, rinse immediately with plenty of water and soap-suds, seek medical advice if necessary. However, in case of accident, take off all contaminated clothing and seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
1.SMILES: Oc1cc(cc(O)c1C)C
2.InChI: InChI=1/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3
3.InChIKey: GHVHDYYKJYXFGU-UHFFFAOYAU
4.Std. InChI: InChI=1S/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3
5.Std. InChIKey: GHVHDYYKJYXFGU-UHFFFAOYSA-N