Ethyl 4-chlorobutyrate

C₆H₁₁ClO₂CAS 3153-36-4150.60 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁ClO₂
Molar mass: 150.60 g/mol
Exact mass: 150.0448 Da
Boiling point: 184 °C
logP: 1.57Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed69% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.3% of notifiers

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

3153-36-4

SMILES

CCOC(=O)CCCCl

InChIKey

OPXNFHAILOHHFO-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.08 (q, J = 7.0 Hz, 2H), 3.53 (t, J = 7.0 Hz, 2H), 2.32 (t, J = 7.0 Hz, 2H), 2.15 (quint, J = 7.0 Hz, 2H), 1.26 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 61.1, 44.4, 33.7, 27.9, 13.6.

[M + H]+

[M + H]+ Calcd for C6H12ClO2 151.0520

[M + Na]+

[M + Na]+ Calcd for C6H11ClNaO2 173.0340

[M − H]−

[M − H]− Calcd for C6H10ClO2 149.0375

Elemental analysis

Anal. Calcd for C6H11ClO2: C, 47.85; H, 7.36.