Methallyl chloride

C₄H₇ClCAS 563-47-390.55 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: 0.9165 g/mL (at 20 °C)
Melting point: below −80 °C
Boiling point: 71–72 °C
Water solubility: 1.4 g/L (25 °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 vaporFlammable liquids
H302 Harmful if swallowedAcute toxicity, oral
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H332 Harmful if inhaledAcute toxicity, inhalation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 602-032-00-6), via PubChem.

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, P391, P403+P235, P405, P501

Identifiers

CAS number

563-47-3

SMILES

C=C(C)CCl

InChIKey

OHXAOPZTJOUYKM-UHFFFAOYSA-N

InChI

InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.08 (d, J = 1.4 Hz, 1H), 4.99 (d, J = 1.4 Hz, 1H), 4.15 (s, 2H), 1.71 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 141.9, 112.7, 45.3, 17.2.

[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.

Weigh it out

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

Names and synonyms

16 names · show all

β-Methallyl chloride
2-Methyl-3-chloro-1-propene
1-Propene, 3-chloro-2-methyl-
Propene, 3-chloro-2-methyl-
3-Chloro-2-methyl-1-propene
γ-Chloroisobutylene
Isobutenyl chloride
1-Chloro-2-methyl-2-propene
2-Methylallyl chloride
2-Methyl-2-propenyl chloride
3-Chloro-2-methylpropene
Methylallyl chloride
2-Methallyl chloride
2-Methyl-3-chloropropene
2-(Chloromethyl)-1-propene
NSC 7303

Work with Methallyl chloride

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Dimethyl-1,5-hexadiene627-58-750 % similar 2-Methyl-1-butene563-46-245 % similar Methallyl bromide1458-98-643 % similar Methallyl alcohol513-42-843 % similar 1,1-Bis(chloromethyl)ethylene1871-57-442 % similar 2-Methyl-1-pentene763-29-141 % similar 2,4,4-Trimethyl-1-pentene107-39-139 % similar Methallyltrimethylsilane18292-38-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorocyclobutane1120-57-6 (2E)-1-Chloro-2-butene4894-61-5 3-Chloro-1-butene563-52-0 (Chloromethyl)cyclopropane5911-08-0 Crotyl chloride591-97-9 4-Chloro-1-butene927-73-1

Elsewhere

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