Phenol,2-chloro-6-methyl- (87-64-9)

The 2-Chloro-6-methylphenol with the cas number 87-64-9 is also called 3-Chloro-2-hydroxytoluene. Its EINECS registry number is 201-760-8. The molecular formula is C₇H₇ClO. This chemical belongs to the following product categories: (1)Phenol&Thiophenol&Mercaptan; (2)Chlorine Compounds; (3)Phenols. It is coloroless to yellow liquid.

The properties of the chemical are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 46.62; (6)ACD/BCF (pH 7.4): 45.01; (7)ACD/KOC (pH 5.5): 544.41; (8)ACD/KOC (pH 7.4): 525.58; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 37.85 cm³; (15)Molar Volume: 116 cm³; (16)Polarizability: 15×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Enthalpy of Vaporization: 45.44 kJ/mol ; (19)Vapour Pressure: 0.229 mmHg at 25°C.

Uses: This chemical can react with 1,3,5,7-tetraaza-adamantane, to product 3-Chloro-4-hydroxy-5-methylbenzaldehyde. This reaction needs reagent trifluoroacetic acid at heating condition. The yield is 62%.

When you are using this chemical, please be cautious about it as the following: (1)Harmful by inhalation and in contact with skin; (2)Irritating to eyes, respiratory system and skin; (3)Do not breathe dust; (4)Do not breathe vapour; (5)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (6)Wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1O)C
(2)InChI: InChI=1/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
(3)InChIKey: YPNZJHFXFVLXSE-UHFFFAOYAC

The toxicity data is as follows: