6-Chlorohexanoic acid

C₆H₁₁ClO₂CAS 4224-62-8150.60 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₁₁ClO₂
Molar mass: 150.60 g/mol
Exact mass: 150.0448 Da
Density: 1.132 g/mL (at 20 °C)
Melting point: 24–26 °C
Boiling point: 116–117 °C (at 1.3 Torr)
logP: 1.87Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 5

Hazards

Danger

H290 May be corrosive to metals40% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H318 Causes serious eye damage40% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

4224-62-8

SMILES

O=C(O)CCCCCCl

InChIKey

XWWKSLXUVZVGSP-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 3.53 (t, J = 7.0 Hz, 2H), 2.38 (t, J = 7.0 Hz, 2H), 1.90 (quint, J = 7.0 Hz, 2H), 1.57 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 45.0, 34.1, 32.8, 26.8, 24.3.

[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.