1,1,1-Trichloro-2-methyl-2-propanol hemihydrate

C₄H₉Cl₃O₂CAS 6001-64-5195.46 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide

Properties

Molecular formula: C₄H₉Cl₃O₂
Molar mass: 195.46 g/mol
Exact mass: 193.9668 Da
Melting point: 78 °C
logP: 1.30Crippen estimate
Polar surface area: 51.7 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Identifiers

CAS number

6001-64-5

SMILES

CC(C)(O)C(Cl)(Cl)Cl.O

InChIKey

OTDYCLGDCIBOKV-UHFFFAOYSA-N

InChI

InChI=1S/C4H7Cl3O.H2O/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1)
2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate

Work with 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorobutanol57-15-882 % similar Pinacol76-09-544 % similar 1,1,1-Trifluoro-2-methyl-2-propanol507-52-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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