MCPB

C₁₁H₁₃ClO₃CAS 94-81-5228.67 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₁₃ClO₃
Molar mass: 228.67 g/mol
Exact mass: 228.0553 Da
Melting point: 100–101 °C
Boiling point: above 280 °C
pKa: 4.84
Water solubility: 48 mg/L (25 °C)
logP: 2.89Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

Hazards

Warning

H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-053-00-4), via PubChem.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

94-81-5

SMILES

Cc1cc(Cl)ccc1OCCCC(=O)O

InChIKey

LLWADFLAOKUBDR-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

21 names · show all

Butanoic acid, 4-(4-chloro-2-methylphenoxy)-
Bexone
γ-MCPB
2,4-MCPB
2-Methyl-4-chlorophenoxy-γ-butyrate
NSC 102796
CMPB
4-(4-Chlroro-2-methylphenoxy)butanoic acid
Butyric acid, 4-[(4-chloro-o-tolyl)oxy]-
4-(4-Chloro-2-methylphenoxy)butanoic acid
4MCPB
4-(4-Chloro-2-methylphenoxy)butyric acid
(4-Chloro-o-tolyloxy)butyric acid
U46 MCPB
4-(2-Methyl-4-chlorophenoxy)butyric acid
Thitrol
Trifolex
2M4KhM
2-Methyl-4-chlorophenoxybutyric acid
2-Methyl-4-chlorophenoxy-γ-butyric acid
4-Chloro-2-methylphenoxybutyric acid

Work with MCPB

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-DB94-82-672 % similar MCPA94-74-671 % similar 4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide99873-43-568 % similar MCPA methyl ester2436-73-952 % similar 2-(4-Chloro-2-methylphenoxy)acetic acid hydrazide32022-38-150 % similar 2,4-Xylyloxyacetic acid13334-49-149 % similar 2,4-Dichlorophenoxyacetic acid94-75-749 % similar 3-(4-Chlorophenoxy)propanoic acid3284-79-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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