Isobutyl (S)-2-chloropropionate

C₇H₁₃ClO₂CAS 83261-15-8164.63 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₇H₁₃ClO₂
Molar mass: 164.63 g/mol
Exact mass: 164.0604 Da
Boiling point: 44–45.5 °C (at 4 Torr)
logP: 1.81Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation22.4% of notifiers
H317 May cause an allergic skin reaction77.6% of notifiers
H319 Causes serious eye irritation22.4% of notifiers
H335 May cause respiratory irritation22.4% of notifiers

Aggregated from 170 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

83261-15-8

SMILES

CC(C)COC(=O)[C@H](C)Cl

InChIKey

AEEGJNJYJCGJFZ-LURJTMIESA-N

InChI

InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1

Weigh it out

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

Names and synonyms

8 names

Propanoic acid, 2-chloro-, 2-methylpropyl ester, (2S)-
Propanoic acid, 2-chloro-, 2-methylpropyl ester, (S)-
Isobutyl L-(-)-2-chloropropionate
(S)-Isobutyl 2-chloropropionate
Isobutyl L-2-chloropropionate
(S)-2-Chloropropionic acid 2-methylpropyl ester
(S)-Isobutyl-2-chloropropanoate
2-Methylpropyl (2S)-2-chloropropanoate

Work with Isobutyl (S)-2-chloropropionate

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

Ethyl 2-chloropropionate535-13-762 % similar Isobutyl isobutyrate97-85-861 % similar Isobutyl (R)-2-hydroxypropionate61597-96-455 % similar Methyl 2-chloropropionate17639-93-952 % similar Isobutyl chloroformate543-27-152 % similar (-)-Methyl 2-chloropropionate73246-45-452 % similar (+)-Methyl 2-chloropropionate77287-29-752 % similar Diisobutyl carbonate539-92-450 % similar

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

Same formula

5-Chloropentyl acetate20395-28-2 Hexyl chloroformate6092-54-2

Elsewhere

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