3-Chloro-1-butene

C₄H₇ClCAS 563-52-090.55 g/mol

Open in Covalent MOL file

Alkene Alkyl halide

Properties

Molecular formula: C₄H₇Cl
Molar mass: 90.55 g/mol
Exact mass: 90.0236 Da
Density: 0.8978 g/mL (at 20 °C)
Boiling point: 64.5 °C
logP: 1.80Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor54.9% of notifiers
H302 Harmful if swallowed46.3% of notifiers
H314 Causes severe skin burns and eye damage45.1% of notifiers
H317 May cause an allergic skin reaction97.6% of notifiers
H332 Harmful if inhaled45.1% of notifiers
H412 Harmful to aquatic life with long lasting effects45.1% of notifiers

Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

563-52-0

SMILES

C=CC(C)Cl

InChIKey

VZGLVCFVUREVDP-UHFFFAOYSA-N

InChI

InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.95 (ddd, J = 16.8, 10.8, 6.8 Hz, 1H), 5.36 (dd, J = 16.8, 1.4 Hz, 1H), 5.21 (dd, J = 10.8, 1.4 Hz, 1H), 4.74 (quint, J = 7.0 Hz, 1H), 1.59 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 133.8, 117.6, 54.4, 22.6.

[M + H]+

[M + H]+ Calcd for C4H8Cl 91.0309

[M + Na]+

[M + Na]+ Calcd for C4H7ClNa 113.0128

[M − H]−

[M − H]− Calcd for C4H6Cl 89.0164

Elemental analysis

Anal. Calcd for C4H7Cl: C, 53.06; H, 7.79.