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CAS No.: | 108-68-9 |
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Name: | 3,5-Xylenol |
Article Data: | 154 |
Molecular Structure: | |
Formula: | C8H10O |
Molecular Weight: | 122.167 |
Synonyms: | 3,5-Xylenol(8CI);1,3,5-Xylenol;1-Hydroxy-3,5-dimethylbenzene;3,5-Dimethylphenol;NSC9268;3,5-Xylenol;3.5-Dimethyl phenol;1-Hydroxy-3,5-dimethylbenzene;3,5-dimethylphenol;3,5-Xylenol;Benzene, 1,3-dimethyl-5-hydroxy-;phenol, 3,5-dimethyl-;sym-m-xylenol; |
EINECS: | 203-606-5 |
Density: | 1.014 g/cm3 |
Melting Point: | 61-64 °C(lit.) |
Boiling Point: | 221.7 °C at 760 mmHg |
Flash Point: | 92.3 °C |
Solubility: | 5.3 g/L in water (25 °C ) |
Appearance: | white to light beige crystalline solid |
Hazard Symbols: | T |
Risk Codes: | 24/25-34 |
Safety: | 26-28-36/37/39-45-28A |
Transport Information: | UN 2261 6.1/PG 2 |
PSA: | 20.23000 |
LogP: | 2.00900 |
The 3,5-Dimethylphenol, with the CAS registry number 108-68-9 and EINECS registry number 203-606-5, is also known as 3,5-Xylenol. It is a kind of white to light beige crystalline solid, and it is also sensitive to air and light. It belongs to the following product categories: Aromatic Phenols; Phenoles and thiophenoles. The molecular formula of this chemical is C8H10O.
The physical properties of 3,5-Dimethylphenol are as following: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 39.41; (6)ACD/BCF (pH 7.4): 39.35; (7)ACD/KOC (pH 5.5): 482.77; (8)ACD/KOC (pH 7.4): 481.99; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 37.78 cm3; (15)Molar Volume: 120.4 cm3; (16)Polarizability: 14.97×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 92.3 °C; (20)Enthalpy of Vaporization: 47.68 kJ/mol; (21)Boiling Point: 221.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0712 mmHg at 25°C.
Preparation and uses of 3,5-Dimethylphenol: It can be prepared by mixed xylenol via a series of distillation, cooling crystallization, centrifugal separation, recrystallization. It is usually used for the produce of pesticides, rubber accelerators, antioxidants, drugs, spices, phenolic resin and so on. It is also used as additive of cold rolling oil to prolong cold rolling oil's service life.
You should be cautious while dealing with this chemical. It is toxic in contact with skin and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC(=CC(=C1)O)C
(2)InChI: InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
(3)InChIKey: TUAMRELNJMMDMT-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD50 | intraperitoneal | 156mg/kg (156mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. | |
mouse | LD50 | oral | 477mg/kg (477mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Hygiene and Sanitation Vol. 33(7-9), Pg. 329, 1968. |
rabbit | LD50 | oral | 1313mg/kg (1313mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Hygiene and Sanitation Vol. 33(7-9), Pg. 329, 1968. |
rat | LC | inhalation | > 4mg/m3 (4mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 23(10), Pg. 52, 1979. | |
rat | LD50 | oral | 608mg/kg (608mg/kg) | Gigiena Truda i Professional'naya Patologiya v Estonskoi SSR. Labor Hygiene and Occupational Pathology in the Estonian SSR. Vol. 8, Pg. 145, 1972. |