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108-68-9

Basic Information
CAS No.: 108-68-9
Name: Phenol,3,5-dimethyl-
Article Data: 154
Cas Database
Molecular Structure:
Molecular Structure of 108-68-9 (Phenol,3,5-dimethyl-)
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: ToxicT
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
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  • 3,5-Xylenol

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    3,5-Xylenol

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  • 3,5-Dimethylphenol

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    3,5-Dimethylphenol

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    3,5-Dimethylphenol

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    3,5-Dimethylphenol

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  • 108-68-9

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    108-68-9

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Consensus Reports

Stability:Stable under normal temperatures and pressures.
Storage:Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling:Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
First Aid Measures:
Ingestion: Do NOT induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation: Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Skin: Get medical aid. Immediately flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.

Specification

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
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.