Pentyl chloroformate

C₆H₁₁ClO₂CAS 638-41-5150.60 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₆H₁₁ClO₂
Molar mass: 150.60 g/mol
Exact mass: 150.0448 Da
Boiling point: 68–70 °C (at NaN Torr)
logP: 2.55Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H290 May be corrosive to metals46.5% of notifiers
H302 Harmful if swallowed47.7% of notifiers
H314 Causes severe skin burns and eye damage98.8% of notifiers
H330 Fatal if inhaled50% of notifiers

Aggregated from 86 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, P501

Identifiers

CAS number

638-41-5

SMILES

CCCCCOC(=O)Cl

InChIKey

XHRRYUDVWPPWIP-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/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 (t, J = 7.0 Hz, 2H), 1.67 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 155.6, 70.5, 29.3, 28.7, 22.8, 14.0.

[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.