4-tert-Butylbenzoyl chloride

C₁₁H₁₃ClOCAS 1710-98-1196.67 g/mol

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Properties

Molecular formula: C₁₁H₁₃ClO
Molar mass: 196.67 g/mol
Exact mass: 196.0655 Da
Melting point: 177.5–179 °C
Boiling point: 107–109 °C (at 4 Torr)
logP: 3.36Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Identifiers

CAS number

1710-98-1

SMILES

CC(C)(C)c1ccc(C(=O)Cl)cc1

InChIKey

WNLMYNASWOULQY-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3

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Names and synonyms

5 names

Benzoyl chloride, 4-(1,1-dimethylethyl)-
Benzoyl chloride, p-tert-butyl-
4-(1,1-Dimethylethyl)benzoyl chloride
p-tert-Butylbenzoyl chloride
4-tert-Butylbenzoic acid chloride

Work with 4-tert-Butylbenzoyl chloride

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

Terephthaloyl chloride100-20-963 % similar 4-(Trifluoromethyl)benzoyl chloride329-15-760 % similar 4′-tert-Butylacetophenone943-27-157 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-356 % similar 4-Methylbenzoyl chloride874-60-255 % similar Para-tert-butylbenzoic acid98-73-755 % similar 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone21886-62-455 % similar 4-tert-Butylbenzophenone22679-54-553 % similar

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

Same formula

1-(4-Chlorophenyl)-1-pentanone25017-08-7 4-Butylbenzoyl chloride28788-62-7

Elsewhere

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