2-Propanol,1,1,1-trichloro-2-methyl-, hydrate (2:1) (6001-64-5)

The 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, with the CAS registry number 6001-64-5, is also known as 2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1). It belongs to the product category of Miscellaneous. Its EINECS registry number is 200-317-6. This chemical's molecular formula is C₈H₁₆Cl₆O₃ and molecular weight is 372.93. Its IUPAC name is called 1,1,1-trichloro-2-methylpropan-2-ol hydrate. This chemcial is white crystalline solid.

Physical properties about 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.2; (6)ACD/BCF (pH 7.4): 22.2; (7)ACD/KOC (pH 5.5): 320.17; (8)ACD/KOC (pH 7.4): 320.17; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Melting Point: 77-79 °C(lit.); (14)Flash Point: 61.8 °C; (15)Enthalpy of Vaporization: 46.98 kJ/mol; (16)Boiling Point: 167 °C at 760 mmHg; (17)Vapour Pressure: 0.574 mmHg at 25°C.

When you are using 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, please be cautious about it as the following: This chemical may cause damage to health. Harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
(2)InChI: InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
(3)InChIKey: WRWLCXJYIMRJIN-UHFFFAOYSA-N