chempirical

4-Chloro-α,α-dimethylbenzeneacetic acid

C10H11ClO2CAS 6258-30-6198.65 g/mol

Open in Covalent MOL file
OHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C10H11ClO2
Molar mass
198.65 g/mol
Exact mass
198.0448 Da
Density
1.1929 g/mL (at 20 °C)
Melting point
124 °C
Boiling point
85 °C (at 0.4 Torr)
logP
2.70Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
6258-30-6
SMILES
CC(C)(C(=O)O)c1ccc(Cl)cc1
InChIKey
SSFDAZXGUKDEAH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)

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

Names and synonyms

6 names
  • Benzeneacetic acid, 4-chloro-α,α-dimethyl-
  • 2-(4-Chlorophenyl)-2-methylpropionic acid
  • 2-(4-Chlorophenyl)-2-methylpropanoic acid
  • Hydratropic acid, α-methyl-p-chloro-
  • Hydratropic acid, p-chloro-α-methyl-
  • 2-(p-Chlorophenyl)-2-methylpropionic acid

Work with 4-Chloro-α,α-dimethylbenzeneacetic acid

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

2-Methyl-2-phenylpropanoic acid826-55-167 % similar 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-664 % similar 1-(4-Chlorophenyl)cyclopropanecarboxylic acid72934-37-361 % similar 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-060 % similar 4-(2-Hydroxyethyl)-α,α-dimethylbenzeneacetic acid552301-45-858 % similar 1-(4-Chlorophenyl)cyclobutanecarboxylic acid50921-39-657 % similar 1-(4-Chlorophenyl)cyclohexanecarboxylic acid58880-37-856 % similar Clofibric acid882-09-754 % similar

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

Same formula

Ethyl 4-chloromethylbenzoate1201-90-7 p-Chlorophenylacetic acid ethyl ester14062-24-9 Ethyl α-chlorobenzeneacetate4773-33-5 Ethyl m-(chloromethyl)benzoate54589-54-7

Elsewhere

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